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' |
3258 |
3078 |
3.47 |
|
|
|
| 2 |
A' |
3138 |
2964 |
9.47 |
|
|
|
| 3 |
A' |
2405 |
2272 |
28.29 |
|
|
|
| 4 |
A' |
1744 |
1648 |
20.01 |
|
|
|
| 5 |
A' |
1528 |
1443 |
15.24 |
|
|
|
| 6 |
A' |
1259 |
1189 |
9.65 |
|
|
|
| 7 |
A' |
960 |
907 |
5.04 |
|
|
|
| 8 |
A' |
646 |
610 |
3.90 |
|
|
|
| 9 |
A' |
259 |
245 |
6.01 |
|
|
|
| 10 |
A" |
1124 |
1062 |
19.56 |
|
|
|
| 11 |
A" |
796 |
752 |
0.93 |
|
|
|
| 12 |
A" |
381 |
360 |
9.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8748.5 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8264.7 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.