Vibrational Frequencies calculated at CISD/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 |
3259 |
3068 |
12.51 |
|
|
|
| 2 |
A1 |
2079 |
1957 |
382.37 |
|
|
|
| 3 |
A1 |
1517 |
1428 |
32.65 |
|
|
|
| 4 |
A1 |
1193 |
1123 |
0.27 |
|
|
|
| 5 |
B1 |
615 |
579 |
144.95 |
|
|
|
| 6 |
B1 |
553 |
521 |
51.99 |
|
|
|
| 7 |
B2 |
3382 |
3183 |
0.37 |
|
|
|
| 8 |
B2 |
1197 |
1127 |
1.99 |
|
|
|
| 9 |
B2 |
427 |
402 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7110.6 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 6693.2 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.