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' |
3312 |
3233 |
24.44 |
|
|
|
| 2 |
A' |
3166 |
3090 |
36.28 |
|
|
|
| 3 |
A' |
3014 |
2941 |
52.19 |
|
|
|
| 4 |
A' |
1614 |
1575 |
3.09 |
|
|
|
| 5 |
A' |
1451 |
1416 |
0.60 |
|
|
|
| 6 |
A' |
1353 |
1320 |
37.69 |
|
|
|
| 7 |
A' |
1072 |
1046 |
47.40 |
|
|
|
| 8 |
A" |
1171 |
1143 |
71.93 |
|
|
|
| 9 |
A" |
1084 |
1058 |
9.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8617.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8410.8 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.