Vibrational Frequencies calculated at CCD/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 |
A' |
3936 |
3691 |
17.09 |
|
|
|
| 2 |
A' |
3219 |
3018 |
34.44 |
|
|
|
| 3 |
A' |
3084 |
2892 |
51.51 |
|
|
|
| 4 |
A' |
1577 |
1479 |
3.11 |
|
|
|
| 5 |
A' |
1542 |
1446 |
8.83 |
|
|
|
| 6 |
A' |
1423 |
1334 |
31.56 |
|
|
|
| 7 |
A' |
1124 |
1054 |
17.82 |
|
|
|
| 8 |
A' |
1092 |
1024 |
97.31 |
|
|
|
| 9 |
A" |
3147 |
2951 |
73.46 |
|
|
|
| 10 |
A" |
1562 |
1464 |
1.03 |
|
|
|
| 11 |
A" |
1210 |
1135 |
1.81 |
|
|
|
| 12 |
A" |
341 |
320 |
129.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11628.2 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 10902.6 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.