Vibrational Frequencies calculated at QCISD(T)/cc-pVTZ
| 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' |
3253 |
3086 |
|
|
|
|
| 2 |
A' |
3181 |
3017 |
|
|
|
|
| 3 |
A' |
3078 |
2920 |
|
|
|
|
| 4 |
A' |
1637 |
1552 |
|
|
|
|
| 5 |
A' |
1407 |
1335 |
|
|
|
|
| 6 |
A' |
1084 |
1028 |
|
|
|
|
| 7 |
A' |
737 |
699 |
|
|
|
|
| 8 |
A" |
928 |
881 |
|
|
|
|
| 9 |
A" |
824 |
782 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8064.1 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7649.6 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.