Vibrational Frequencies calculated at CCSD(T)/TZVP
| 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' |
3855 |
3710 |
|
|
|
|
| 2 |
A' |
3150 |
3032 |
|
|
|
|
| 3 |
A' |
3021 |
2908 |
|
|
|
|
| 4 |
A' |
1527 |
1470 |
|
|
|
|
| 5 |
A' |
1513 |
1456 |
|
|
|
|
| 6 |
A' |
1394 |
1342 |
|
|
|
|
| 7 |
A' |
1094 |
1053 |
|
|
|
|
| 8 |
A' |
1063 |
1023 |
|
|
|
|
| 9 |
A" |
3078 |
2963 |
|
|
|
|
| 10 |
A" |
1502 |
1446 |
|
|
|
|
| 11 |
A" |
1193 |
1148 |
|
|
|
|
| 12 |
A" |
330 |
318 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11360.2 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 10934.2 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.