Download MOLCAS version 7.4

5.2. GEOMETRY OPTIMIZATIONS AND HESSIANS.
Intensity:
C1
z
C2
y
C2
z
C3
y
C3
z
H1
x
H1
z
H2
y
H2
z
H3
y
H3
z
Freq.
Intensity:
135
0.340E−08 0.121E−02 0.533E+01 0.415E+00 0.641E−01 0.393E+01
0.12305
0.15517 −0.14426 −0.06780
0.06205
0.02429
0.00000
0.19533
0.13649
0.10357 −0.02549 −0.08379
0.17402 −0.01781
0.06590 −0.00213
0.03194 −0.06400
0.00000
0.02739 −0.06782
0.19744 −0.03160
0.16810
0.17402 −0.09921
0.00301
0.07315 −0.09872 −0.03285
0.00000 −0.01773 −0.00108 −0.00960
0.00375
0.05160
0.17402
0.19434 −0.20604 −0.11326
0.10510
0.12231
0.00000
0.15234
0.26633
0.10257
0.14973
0.08294
0.17402 −0.15622
0.44925 −0.04930
0.60953
0.48030
0.00000 −0.18252 −0.27946
0.49335
0.44520 −0.35864
0.17402
0.04882
0.15083 −0.11220 −0.44201
0.34603
7
8
9
10
11
1579.76
1633.39
3140.69
3315.45
3341.28
0.473E+01 0.432E+00 0.255E+02 0.143E+02 0.571E+01
...
Symmetry a2
==============
Freq.
1
i5.81
2
492.93
3
663.83
4
872.55
5
1235.03
...
Symmetry b2
==============
Freq.
Intensity:
1
2
3
4
5
6
i11.15
i0.05
858.71
1020.49
1173.32
1386.18
0.249E−01 0.821E−07 0.259E+01 0.743E+01 0.627E−01 0.163E+00
Freq.
Intensity:
7
8
9
10
1424.08
1699.08
3305.25
3334.09
0.966E+00 0.427E+00 0.151E+00 0.302E+02
...
...
Symmetry b1
==============
Freq.
Intensity:
1
2
3
4
5
6
i8.13
0.08
349.36
663.03
881.26
980.60
0.463E−01 0.465E−06 0.505E+01 0.896E+02 0.302E+00 0.169E+02
Freq.
Intensity:
7
3159.81
0.149E+02
...
...
Apart from the six mentioned translational and rotational coordinates There are no imaginary frequencies and therefore the geometry corresponds to a stationary point within the
C2v symmetry. The frequencies are expressed in reciprocal centimeters.
After the vibrational analysis the zero-point energy correction and the thermal corrections
to the total energy, internal, entropy, and Gibbs free energy. The analysis uses the standard
expressions for an ideal gas in the canonical ensemble which can be found in any standard
statistical mechanics book. The analysis is performed at different temperatures, for instance:
Temperature = 273.00 Kelvin
--------------------------DeltaG = 59.90 kcal/mol
ZPVE = 60.11 kcal/mol
TotDeltaU = 60.72 kcal/mol
TotDeltaU - ZPVE = 0.61 kcal/mol
DeltaS = 3.0001 eu/mol
U(T&R) = 1.6275 kcal/mol
Tot(temp)= 2.2393 kcal/mol
Next, polarizabilities (see below) and isotope shifted frequencies are also displayed in the
output.