Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
3205 |
3128 |
21.18 |
|
|
|
| 2 |
A' |
3157 |
3081 |
4.62 |
|
|
|
| 3 |
A' |
3092 |
3017 |
5.66 |
|
|
|
| 4 |
A' |
2517 |
2457 |
21.79 |
|
|
|
| 5 |
A' |
1591 |
1553 |
24.51 |
|
|
|
| 6 |
A' |
1435 |
1401 |
13.44 |
|
|
|
| 7 |
A' |
1313 |
1281 |
1.96 |
|
|
|
| 8 |
A' |
1080 |
1054 |
26.39 |
|
|
|
| 9 |
A' |
877 |
856 |
9.19 |
|
|
|
| 10 |
A' |
651 |
635 |
12.87 |
|
|
|
| 11 |
A' |
366 |
357 |
3.48 |
|
|
|
| 12 |
A" |
978 |
954 |
59.91 |
|
|
|
| 13 |
A" |
793 |
774 |
48.17 |
|
|
|
| 14 |
A" |
559 |
545 |
12.90 |
|
|
|
| 15 |
A" |
194 |
189 |
25.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10902.8 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 10641.1 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.