Vibrational Frequencies calculated at MP3/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' |
3658 |
3467 |
24.75 |
|
|
|
| 2 |
A' |
3517 |
3334 |
0.16 |
|
|
|
| 3 |
A' |
2949 |
2795 |
142.21 |
|
|
|
| 4 |
A' |
1701 |
1613 |
21.95 |
|
|
|
| 5 |
A' |
1475 |
1398 |
13.09 |
|
|
|
| 6 |
A' |
1416 |
1342 |
19.02 |
|
|
|
| 7 |
A' |
1076 |
1020 |
16.77 |
|
|
|
| 8 |
A" |
1177 |
1116 |
11.10 |
|
|
|
| 9 |
A" |
781 |
740 |
161.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8874.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8412.5 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.