Vibrational Frequencies calculated at MP2/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' |
3254 |
3090 |
3.09 |
74.95 |
0.58 |
0.74 |
| 2 |
A' |
3125 |
2967 |
12.48 |
95.59 |
0.11 |
0.20 |
| 3 |
A' |
2177 |
2067 |
8.49 |
129.82 |
0.26 |
0.41 |
| 4 |
A' |
1672 |
1587 |
11.25 |
24.34 |
0.19 |
0.32 |
| 5 |
A' |
1507 |
1431 |
13.53 |
23.85 |
0.39 |
0.56 |
| 6 |
A' |
1236 |
1173 |
9.08 |
2.46 |
0.75 |
0.86 |
| 7 |
A' |
942 |
895 |
6.33 |
1.26 |
0.02 |
0.04 |
| 8 |
A' |
617 |
586 |
2.90 |
1.73 |
0.20 |
0.33 |
| 9 |
A' |
247 |
235 |
5.75 |
6.72 |
0.52 |
0.68 |
| 10 |
A" |
1099 |
1043 |
19.63 |
0.11 |
0.75 |
0.86 |
| 11 |
A" |
781 |
741 |
0.59 |
3.07 |
0.75 |
0.86 |
| 12 |
A" |
361 |
343 |
8.09 |
0.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8508.3 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8078.6 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.