Vibrational Frequencies calculated at MP3/daug-cc-pVDZ
| 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' |
3256 |
3256 |
3.81 |
|
|
|
| 2 |
A' |
3127 |
3127 |
10.66 |
|
|
|
| 3 |
A' |
2369 |
2369 |
26.72 |
|
|
|
| 4 |
A' |
1721 |
1721 |
16.70 |
|
|
|
| 5 |
A' |
1510 |
1510 |
13.22 |
|
|
|
| 6 |
A' |
1241 |
1241 |
9.06 |
|
|
|
| 7 |
A' |
945 |
945 |
4.15 |
|
|
|
| 8 |
A' |
635 |
635 |
2.76 |
|
|
|
| 9 |
A' |
254 |
254 |
6.17 |
|
|
|
| 10 |
A" |
1107 |
1107 |
19.77 |
|
|
|
| 11 |
A" |
782 |
782 |
0.48 |
|
|
|
| 12 |
A" |
365 |
365 |
8.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8655.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8655.9 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.