Vibrational Frequencies calculated at CCD/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 |
3142 |
3006 |
5.66 |
|
|
|
| 2 |
A1 |
1542 |
1475 |
0.11 |
|
|
|
| 3 |
A1 |
690 |
660 |
12.63 |
|
|
|
| 4 |
A1 |
288 |
275 |
0.67 |
|
|
|
| 5 |
A2 |
1238 |
1184 |
0.00 |
|
|
|
| 6 |
B1 |
3213 |
3073 |
0.19 |
|
|
|
| 7 |
B1 |
930 |
890 |
2.14 |
|
|
|
| 8 |
B2 |
1355 |
1296 |
31.85 |
|
|
|
| 9 |
B2 |
726 |
694 |
100.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6561.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 6276.1 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.