Vibrational Frequencies calculated at QCISD/aug-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' |
3164 |
3065 |
1.58 |
|
|
|
| 2 |
A' |
3079 |
2983 |
17.60 |
|
|
|
| 3 |
A' |
1941 |
1880 |
208.79 |
|
|
|
| 4 |
A' |
1505 |
1458 |
1.14 |
|
|
|
| 5 |
A' |
1203 |
1166 |
13.41 |
|
|
|
| 6 |
A' |
940 |
911 |
374.70 |
|
|
|
| 7 |
A' |
751 |
727 |
70.83 |
|
|
|
| 8 |
A' |
456 |
442 |
29.43 |
|
|
|
| 9 |
A" |
3282 |
3180 |
1.89 |
|
|
|
| 10 |
A" |
1144 |
1109 |
10.58 |
|
|
|
| 11 |
A" |
947 |
917 |
9.77 |
|
|
|
| 12 |
A" |
311 |
302 |
5.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9362.5 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 9069.5 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.