Vibrational Frequencies calculated at MP3/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' |
3946 |
3727 |
92.34 |
|
|
|
| 2 |
A' |
3296 |
3114 |
3.43 |
|
|
|
| 3 |
A' |
3167 |
2992 |
3.32 |
|
|
|
| 4 |
A' |
1757 |
1659 |
2.26 |
|
|
|
| 5 |
A' |
1489 |
1406 |
21.30 |
|
|
|
| 6 |
A' |
1393 |
1316 |
74.56 |
|
|
|
| 7 |
A' |
1217 |
1150 |
12.37 |
|
|
|
| 8 |
A' |
981 |
927 |
98.38 |
|
|
|
| 9 |
A' |
545 |
515 |
6.58 |
|
|
|
| 10 |
A" |
1008 |
953 |
34.71 |
|
|
|
| 11 |
A" |
817 |
772 |
4.01 |
|
|
|
| 12 |
A" |
415 |
392 |
130.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10015.3 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 9461.5 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.