Vibrational Frequencies calculated at HF/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 |
3834 |
3612 |
1.14 |
112.54 |
0.73 |
0.85 |
| 2 |
A |
3739 |
3523 |
4.29 |
224.72 |
0.05 |
0.09 |
| 3 |
A |
3339 |
3146 |
0.07 |
145.24 |
0.31 |
0.47 |
| 4 |
A |
1940 |
1828 |
0.00 |
53.79 |
0.21 |
0.35 |
| 5 |
A |
1818 |
1713 |
32.34 |
7.85 |
0.75 |
0.86 |
| 6 |
A |
1464 |
1379 |
0.78 |
18.50 |
0.39 |
0.56 |
| 7 |
A |
1392 |
1311 |
0.04 |
18.59 |
0.63 |
0.78 |
| 8 |
A |
1127 |
1062 |
0.12 |
9.24 |
0.45 |
0.62 |
| 9 |
A |
1066 |
1004 |
66.69 |
0.41 |
0.58 |
0.73 |
| 10 |
A |
922 |
868 |
172.79 |
5.07 |
0.32 |
0.49 |
| 11 |
A |
594 |
560 |
1.23 |
7.38 |
0.35 |
0.52 |
| 12 |
A |
332 |
313 |
0.53 |
4.42 |
0.61 |
0.76 |
| 13 |
A |
262 |
247 |
21.66 |
2.11 |
0.75 |
0.86 |
| 14 |
B |
3833 |
3612 |
4.13 |
38.16 |
0.75 |
0.86 |
| 15 |
B |
3738 |
3522 |
0.65 |
61.68 |
0.75 |
0.86 |
| 16 |
B |
3340 |
3147 |
59.78 |
0.06 |
0.75 |
0.86 |
| 17 |
B |
1830 |
1724 |
60.81 |
7.09 |
0.75 |
0.86 |
| 18 |
B |
1525 |
1437 |
8.13 |
0.95 |
0.75 |
0.86 |
| 19 |
B |
1247 |
1175 |
96.42 |
0.56 |
0.75 |
0.86 |
| 20 |
B |
1233 |
1162 |
0.22 |
1.24 |
0.75 |
0.86 |
| 21 |
B |
947 |
892 |
162.02 |
20.86 |
0.75 |
0.86 |
| 22 |
B |
844 |
795 |
312.97 |
0.02 |
0.75 |
0.86 |
| 23 |
B |
355 |
335 |
26.49 |
0.34 |
0.75 |
0.86 |
| 24 |
B |
243 |
229 |
137.83 |
0.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20481.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19297.4 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.