Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
3370 |
3183 |
0.65 |
|
|
|
| 2 |
A' |
3234 |
3054 |
1.31 |
|
|
|
| 3 |
A' |
2964 |
2799 |
110.91 |
|
|
|
| 4 |
A' |
2013 |
1901 |
463.04 |
|
|
|
| 5 |
A' |
1483 |
1400 |
12.98 |
|
|
|
| 6 |
A' |
1447 |
1367 |
8.67 |
|
|
|
| 7 |
A' |
1143 |
1079 |
57.74 |
|
|
|
| 8 |
A' |
945 |
893 |
9.66 |
|
|
|
| 9 |
A' |
498 |
471 |
14.19 |
|
|
|
| 10 |
A" |
1089 |
1028 |
6.31 |
|
|
|
| 11 |
A" |
683 |
646 |
36.25 |
|
|
|
| 12 |
A" |
365 |
345 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9616.0 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9082.4 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.