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 |
3408 |
3211 |
5.39 |
76.68 |
0.28 |
0.43 |
2 |
A |
1485 |
1399 |
31.55 |
5.28 |
0.73 |
0.84 |
3 |
A |
1376 |
1296 |
114.80 |
4.24 |
0.62 |
0.76 |
4 |
A |
1248 |
1176 |
203.00 |
2.91 |
0.73 |
0.84 |
5 |
A |
872 |
822 |
220.50 |
8.97 |
0.66 |
0.80 |
6 |
A |
715 |
673 |
62.18 |
16.15 |
0.16 |
0.28 |
7 |
A |
461 |
434 |
1.83 |
4.69 |
0.25 |
0.40 |
8 |
A |
341 |
321 |
0.19 |
3.18 |
0.49 |
0.66 |
9 |
A |
248 |
234 |
0.13 |
4.38 |
0.49 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 5076.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4783.1 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.