Vibrational Frequencies calculated at CCSD(T)/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' |
3865 |
3767 |
|
|
|
|
| 2 |
A' |
3128 |
3049 |
|
|
|
|
| 3 |
A' |
3009 |
2933 |
|
|
|
|
| 4 |
A' |
1523 |
1485 |
|
|
|
|
| 5 |
A' |
1488 |
1451 |
|
|
|
|
| 6 |
A' |
1394 |
1359 |
|
|
|
|
| 7 |
A' |
1096 |
1069 |
|
|
|
|
| 8 |
A' |
1066 |
1039 |
|
|
|
|
| 9 |
A" |
3064 |
2987 |
|
|
|
|
| 10 |
A" |
1508 |
1470 |
|
|
|
|
| 11 |
A" |
1180 |
1150 |
|
|
|
|
| 12 |
A" |
308 |
300 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11313.7 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 11028.6 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.