Vibrational Frequencies calculated at MP2/SDD
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' |
3306 |
3191 |
9.96 |
27.25 |
0.60 |
0.75 |
2 |
A' |
3264 |
3150 |
8.01 |
93.07 |
0.28 |
0.43 |
3 |
A' |
3180 |
3069 |
0.02 |
72.02 |
0.14 |
0.24 |
4 |
A' |
1647 |
1589 |
74.42 |
6.51 |
0.12 |
0.21 |
5 |
A' |
1437 |
1387 |
5.27 |
6.79 |
0.48 |
0.65 |
6 |
A' |
1321 |
1275 |
0.75 |
11.15 |
0.62 |
0.77 |
7 |
A' |
1113 |
1074 |
56.68 |
4.14 |
0.52 |
0.69 |
8 |
A' |
874 |
844 |
49.47 |
6.16 |
0.33 |
0.49 |
9 |
A' |
449 |
433 |
5.16 |
2.75 |
0.65 |
0.79 |
10 |
A" |
954 |
920 |
88.28 |
0.37 |
0.75 |
0.86 |
11 |
A" |
842 |
813 |
34.18 |
3.04 |
0.75 |
0.86 |
12 |
A" |
695 |
671 |
1.36 |
6.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9540.0 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 9209.0 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.