Vibrational Frequencies calculated at MP2/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' |
3345 |
3186 |
0.81 |
42.45 |
0.72 |
0.84 |
| 2 |
A' |
3262 |
3107 |
9.45 |
118.71 |
0.24 |
0.38 |
| 3 |
A' |
3226 |
3073 |
1.20 |
55.52 |
0.15 |
0.26 |
| 4 |
A' |
1727 |
1645 |
96.49 |
10.15 |
0.06 |
0.12 |
| 5 |
A' |
1418 |
1351 |
5.70 |
2.52 |
0.58 |
0.74 |
| 6 |
A' |
1336 |
1273 |
2.01 |
15.11 |
0.59 |
0.74 |
| 7 |
A' |
1188 |
1132 |
89.93 |
1.62 |
0.18 |
0.30 |
| 8 |
A' |
947 |
902 |
30.33 |
3.90 |
0.41 |
0.58 |
| 9 |
A' |
478 |
455 |
4.58 |
1.45 |
0.65 |
0.79 |
| 10 |
A" |
978 |
932 |
28.94 |
0.54 |
0.75 |
0.86 |
| 11 |
A" |
860 |
819 |
45.78 |
1.34 |
0.75 |
0.86 |
| 12 |
A" |
739 |
704 |
0.71 |
6.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9752.5 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 9289.2 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.