Vibrational Frequencies calculated at CISD/cc-pVDZ
| 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 |
3053 |
1.06 |
|
|
|
| 2 |
A' |
3267 |
3011 |
4.13 |
|
|
|
| 3 |
A' |
3162 |
2915 |
3.17 |
|
|
|
| 4 |
A' |
1723 |
1588 |
1.28 |
|
|
|
| 5 |
A' |
1421 |
1310 |
7.28 |
|
|
|
| 6 |
A' |
1105 |
1018 |
10.07 |
|
|
|
| 7 |
A' |
755 |
696 |
17.18 |
|
|
|
| 8 |
A" |
991 |
913 |
71.53 |
|
|
|
| 9 |
A" |
907 |
836 |
8.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8321.2 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 7670.4 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.