Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
| 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' |
3544 |
3392 |
0.67 |
|
|
|
| 2 |
A' |
3105 |
2971 |
29.28 |
|
|
|
| 3 |
A' |
3026 |
2895 |
65.69 |
|
|
|
| 4 |
A' |
1683 |
1611 |
21.23 |
|
|
|
| 5 |
A' |
1527 |
1461 |
5.67 |
|
|
|
| 6 |
A' |
1480 |
1417 |
1.82 |
|
|
|
| 7 |
A' |
1192 |
1140 |
7.70 |
|
|
|
| 8 |
A' |
1083 |
1036 |
12.17 |
|
|
|
| 9 |
A' |
859 |
822 |
131.26 |
|
|
|
| 10 |
A" |
3626 |
3470 |
2.59 |
|
|
|
| 11 |
A" |
3140 |
3005 |
25.33 |
|
|
|
| 12 |
A" |
1544 |
1478 |
4.10 |
|
|
|
| 13 |
A" |
1368 |
1309 |
0.06 |
|
|
|
| 14 |
A" |
983 |
941 |
0.01 |
|
|
|
| 15 |
A" |
295 |
282 |
31.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14226.3 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 13614.6 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.