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 |
3210 |
3056 |
0.69 |
|
|
|
| 2 |
A1 |
1706 |
1624 |
46.66 |
|
|
|
| 3 |
A1 |
1445 |
1376 |
0.04 |
|
|
|
| 4 |
A1 |
621 |
591 |
13.90 |
|
|
|
| 5 |
A1 |
309 |
294 |
0.14 |
|
|
|
| 6 |
A2 |
707 |
674 |
0.00 |
|
|
|
| 7 |
B1 |
901 |
858 |
49.87 |
|
|
|
| 8 |
B1 |
470 |
447 |
2.84 |
|
|
|
| 9 |
B2 |
3305 |
3148 |
0.12 |
|
|
|
| 10 |
B2 |
1145 |
1090 |
97.77 |
|
|
|
| 11 |
B2 |
831 |
791 |
67.01 |
|
|
|
| 12 |
B2 |
384 |
366 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7516.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7157.9 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.