Vibrational Frequencies calculated at CID/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 |
3174 |
2968 |
3.30 |
|
|
|
| 2 |
A1 |
2837 |
2653 |
24.85 |
|
|
|
| 3 |
A1 |
1536 |
1437 |
38.99 |
|
|
|
| 4 |
A1 |
1354 |
1266 |
0.86 |
|
|
|
| 5 |
B1 |
831 |
777 |
105.26 |
|
|
|
| 6 |
B1 |
564 |
527 |
1.46 |
|
|
|
| 7 |
B2 |
3245 |
3034 |
0.92 |
|
|
|
| 8 |
B2 |
959 |
896 |
55.63 |
|
|
|
| 9 |
B2 |
502 |
469 |
0.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7499.7 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7013.8 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.