Vibrational Frequencies calculated at CID/3-21G
| 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 |
3265 |
3041 |
13.76 |
|
|
|
| 2 |
A1 |
2143 |
1996 |
432.53 |
|
|
|
| 3 |
A1 |
1517 |
1413 |
33.62 |
|
|
|
| 4 |
A1 |
1197 |
1115 |
0.88 |
|
|
|
| 5 |
B1 |
606 |
564 |
124.16 |
|
|
|
| 6 |
B1 |
553 |
516 |
80.54 |
|
|
|
| 7 |
B2 |
3388 |
3156 |
0.24 |
|
|
|
| 8 |
B2 |
1199 |
1117 |
1.68 |
|
|
|
| 9 |
B2 |
435 |
406 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7150.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6661.8 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.