Vibrational Frequencies calculated at HF_cp_opt/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 |
4169 |
3746 |
123.39 |
|
|
|
| 2 |
A |
4040 |
3630 |
106.92 |
|
|
|
| 3 |
A |
3265 |
2933 |
98.03 |
|
|
|
| 4 |
A |
3181 |
2858 |
43.98 |
|
|
|
| 5 |
A |
2013 |
1808 |
153.85 |
|
|
|
| 6 |
A |
1850 |
1663 |
114.50 |
|
|
|
| 7 |
A |
1677 |
1507 |
15.91 |
|
|
|
| 8 |
A |
1388 |
1247 |
21.45 |
|
|
|
| 9 |
A |
1345 |
1208 |
0.61 |
|
|
|
| 10 |
A |
473 |
425 |
192.24 |
|
|
|
| 11 |
A |
337 |
303 |
125.54 |
|
|
|
| 12 |
A |
161 |
145 |
26.78 |
|
|
|
| 13 |
A |
146 |
131 |
0.96 |
|
|
|
| 14 |
A |
65 |
59 |
165.62 |
|
|
|
| 15 |
A |
55 |
49 |
48.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12082.3 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10856.0 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.