Vibrational Frequencies calculated at MP2/CEP-121G*
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' |
3326 |
3169 |
2.70 |
36.69 |
0.72 |
0.84 |
2 |
A' |
3261 |
3107 |
9.11 |
103.00 |
0.26 |
0.41 |
3 |
A' |
3210 |
3058 |
0.51 |
69.19 |
0.17 |
0.29 |
4 |
A' |
1685 |
1605 |
97.24 |
11.62 |
0.03 |
0.06 |
5 |
A' |
1425 |
1357 |
6.84 |
4.24 |
0.42 |
0.60 |
6 |
A' |
1331 |
1268 |
2.37 |
13.93 |
0.53 |
0.69 |
7 |
A' |
1169 |
1114 |
101.70 |
2.30 |
0.24 |
0.39 |
8 |
A' |
936 |
891 |
38.26 |
4.50 |
0.36 |
0.53 |
9 |
A' |
473 |
450 |
4.02 |
1.84 |
0.68 |
0.81 |
10 |
A" |
941 |
897 |
59.02 |
0.55 |
0.75 |
0.86 |
11 |
A" |
777 |
740 |
51.20 |
0.81 |
0.75 |
0.86 |
12 |
A" |
707 |
674 |
0.33 |
5.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9619.8 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 9165.7 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.