Vibrational Frequencies calculated at MP2=FULL/STO-3G
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' |
3628 |
3225 |
12.93 |
53.25 |
0.10 |
0.19 |
2 |
A' |
2790 |
2480 |
26.16 |
39.95 |
0.51 |
0.67 |
3 |
A' |
2731 |
2428 |
25.83 |
60.81 |
0.09 |
0.16 |
4 |
A' |
1923 |
1709 |
2.38 |
11.98 |
0.70 |
0.82 |
5 |
A' |
1177 |
1046 |
156.82 |
20.21 |
0.75 |
0.86 |
6 |
A' |
1141 |
1014 |
220.15 |
12.15 |
0.75 |
0.86 |
7 |
A' |
984 |
874 |
77.05 |
5.98 |
0.74 |
0.85 |
8 |
A' |
826 |
734 |
54.27 |
10.57 |
0.28 |
0.44 |
9 |
A' |
685 |
609 |
57.24 |
6.47 |
0.67 |
0.80 |
10 |
A" |
3808 |
3385 |
13.81 |
33.93 |
0.75 |
0.86 |
11 |
A" |
2815 |
2502 |
19.86 |
34.57 |
0.75 |
0.86 |
12 |
A" |
1226 |
1090 |
5.70 |
13.49 |
0.75 |
0.86 |
13 |
A" |
1192 |
1060 |
82.88 |
19.07 |
0.75 |
0.86 |
14 |
A" |
735 |
653 |
66.00 |
1.98 |
0.75 |
0.86 |
15 |
A" |
237 |
211 |
35.81 |
2.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12947.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 11509.4 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.