Vibrational Frequencies calculated at QCISD/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3239 |
3085 |
4.03 |
|
|
|
| 2 |
A1 |
1828 |
1741 |
222.06 |
|
|
|
| 3 |
A1 |
1441 |
1372 |
2.28 |
|
|
|
| 4 |
A1 |
947 |
901 |
69.54 |
|
|
|
| 5 |
A1 |
541 |
515 |
5.22 |
|
|
|
| 6 |
A2 |
735 |
700 |
0.00 |
|
|
|
| 7 |
B1 |
812 |
773 |
77.45 |
|
|
|
| 8 |
B1 |
607 |
578 |
5.90 |
|
|
|
| 9 |
B2 |
3340 |
3181 |
0.01 |
|
|
|
| 10 |
B2 |
1380 |
1314 |
213.02 |
|
|
|
| 11 |
B2 |
986 |
939 |
13.31 |
|
|
|
| 12 |
B2 |
436 |
415 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8145.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7756.8 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.