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' |
3287 |
3184 |
3.03 |
|
|
|
| 2 |
A' |
3164 |
3065 |
2.74 |
|
|
|
| 3 |
A' |
3011 |
2917 |
71.59 |
|
|
|
| 4 |
A' |
1557 |
1508 |
37.60 |
|
|
|
| 5 |
A' |
1475 |
1429 |
9.58 |
|
|
|
| 6 |
A' |
1391 |
1348 |
7.59 |
|
|
|
| 7 |
A' |
1161 |
1125 |
27.15 |
|
|
|
| 8 |
A' |
971 |
940 |
3.06 |
|
|
|
| 9 |
A' |
499 |
484 |
12.59 |
|
|
|
| 10 |
A" |
961 |
931 |
0.05 |
|
|
|
| 11 |
A" |
735 |
712 |
39.55 |
|
|
|
| 12 |
A" |
426 |
413 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9319.6 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 9027.9 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.