Vibrational Frequencies calculated at QCISD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3509 |
3318 |
2.56 |
|
|
|
2 |
A' |
3241 |
3064 |
28.47 |
|
|
|
3 |
A' |
3129 |
2958 |
40.05 |
|
|
|
4 |
A' |
1719 |
1625 |
17.82 |
|
|
|
5 |
A' |
1520 |
1437 |
4.67 |
|
|
|
6 |
A' |
1405 |
1329 |
29.16 |
|
|
|
7 |
A' |
1089 |
1030 |
36.16 |
|
|
|
8 |
A" |
1174 |
1110 |
54.43 |
|
|
|
9 |
A" |
1097 |
1037 |
12.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8941.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8453.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.