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' |
3787 |
3568 |
216.69 |
276.46 |
0.31 |
0.48 |
2 |
A' |
2613 |
2462 |
28.02 |
169.77 |
0.12 |
0.21 |
3 |
A' |
2291 |
2159 |
912.74 |
9.11 |
0.69 |
0.82 |
4 |
A' |
1452 |
1368 |
0.69 |
46.98 |
0.24 |
0.39 |
5 |
A' |
885 |
834 |
542.29 |
10.67 |
0.73 |
0.84 |
6 |
A' |
697 |
657 |
3.14 |
9.50 |
0.18 |
0.31 |
7 |
A' |
692 |
652 |
45.31 |
11.56 |
0.51 |
0.68 |
8 |
A' |
649 |
611 |
0.22 |
0.45 |
0.62 |
0.77 |
9 |
A' |
491 |
462 |
64.96 |
1.60 |
0.58 |
0.73 |
10 |
A' |
190 |
179 |
10.54 |
0.34 |
0.74 |
0.85 |
11 |
A' |
151 |
143 |
11.01 |
9.02 |
0.73 |
0.84 |
12 |
A" |
2607 |
2457 |
46.61 |
138.58 |
0.75 |
0.86 |
13 |
A" |
1321 |
1245 |
4.92 |
6.02 |
0.75 |
0.86 |
14 |
A" |
815 |
768 |
116.85 |
0.28 |
0.75 |
0.86 |
15 |
A" |
693 |
653 |
3.96 |
2.68 |
0.75 |
0.86 |
16 |
A" |
473 |
446 |
10.52 |
9.16 |
0.75 |
0.86 |
17 |
A" |
436 |
411 |
0.80 |
0.27 |
0.75 |
0.86 |
18 |
A" |
149 |
141 |
0.23 |
10.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10196.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9606.8 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.