Vibrational Frequencies calculated at CCD/daug-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 |
3544 |
0.68 |
|
|
|
| 2 |
A' |
3105 |
3105 |
29.18 |
|
|
|
| 3 |
A' |
3026 |
3026 |
65.63 |
|
|
|
| 4 |
A' |
1684 |
1684 |
21.33 |
|
|
|
| 5 |
A' |
1525 |
1525 |
5.74 |
|
|
|
| 6 |
A' |
1481 |
1481 |
1.80 |
|
|
|
| 7 |
A' |
1191 |
1191 |
7.81 |
|
|
|
| 8 |
A' |
1082 |
1082 |
12.04 |
|
|
|
| 9 |
A' |
861 |
861 |
131.33 |
|
|
|
| 10 |
A" |
3625 |
3625 |
2.59 |
|
|
|
| 11 |
A" |
3140 |
3140 |
25.25 |
|
|
|
| 12 |
A" |
1544 |
1544 |
4.08 |
|
|
|
| 13 |
A" |
1368 |
1368 |
0.06 |
|
|
|
| 14 |
A" |
984 |
984 |
0.01 |
|
|
|
| 15 |
A" |
295 |
295 |
31.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14226.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14226.9 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.