Vibrational Frequencies calculated at QCISD/cc-pVTZ
| 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' |
3478 |
3324 |
0.69 |
|
|
|
| 2 |
A' |
3169 |
3028 |
28.59 |
|
|
|
| 3 |
A' |
3072 |
2935 |
37.62 |
|
|
|
| 4 |
A' |
1712 |
1636 |
14.07 |
|
|
|
| 5 |
A' |
1502 |
1435 |
6.01 |
|
|
|
| 6 |
A' |
1399 |
1337 |
41.62 |
|
|
|
| 7 |
A' |
1085 |
1036 |
35.31 |
|
|
|
| 8 |
A" |
1177 |
1125 |
45.57 |
|
|
|
| 9 |
A" |
1104 |
1055 |
13.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8848.8 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 8455.0 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.