Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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' |
3566 |
3378 |
0.15 |
|
|
|
| 2 |
A' |
3143 |
2977 |
32.47 |
|
|
|
| 3 |
A' |
3057 |
2895 |
57.11 |
|
|
|
| 4 |
A' |
1703 |
1613 |
21.97 |
|
|
|
| 5 |
A' |
1539 |
1458 |
5.46 |
|
|
|
| 6 |
A' |
1496 |
1417 |
1.28 |
|
|
|
| 7 |
A' |
1212 |
1148 |
10.99 |
|
|
|
| 8 |
A' |
1093 |
1035 |
7.46 |
|
|
|
| 9 |
A' |
899 |
851 |
140.33 |
|
|
|
| 10 |
A" |
3649 |
3457 |
0.75 |
|
|
|
| 11 |
A" |
3181 |
3013 |
23.51 |
|
|
|
| 12 |
A" |
1556 |
1474 |
2.27 |
|
|
|
| 13 |
A" |
1384 |
1311 |
0.06 |
|
|
|
| 14 |
A" |
994 |
941 |
0.00 |
|
|
|
| 15 |
A" |
321 |
304 |
36.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14395.9 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13635.8 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.