Vibrational Frequencies calculated at MP2/SDD
| 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' |
3648 |
3521 |
23.87 |
|
|
|
| 2 |
A' |
3287 |
3173 |
24.79 |
|
|
|
| 3 |
A' |
3252 |
3140 |
2.03 |
|
|
|
| 4 |
A' |
3159 |
3049 |
4.30 |
|
|
|
| 5 |
A' |
1639 |
1582 |
103.17 |
|
|
|
| 6 |
A' |
1469 |
1418 |
19.96 |
|
|
|
| 7 |
A' |
1351 |
1304 |
1.16 |
|
|
|
| 8 |
A' |
1317 |
1272 |
4.98 |
|
|
|
| 9 |
A' |
1071 |
1034 |
170.74 |
|
|
|
| 10 |
A' |
920 |
888 |
44.48 |
|
|
|
| 11 |
A' |
471 |
455 |
12.90 |
|
|
|
| 12 |
A" |
959 |
925 |
79.73 |
|
|
|
| 13 |
A" |
782 |
755 |
72.56 |
|
|
|
| 14 |
A" |
678 |
654 |
0.20 |
|
|
|
| 15 |
A" |
440 |
424 |
177.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12221.1 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 11797.1 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.