Vibrational Frequencies calculated at MP2/cc-pVTZ
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' |
3753 |
3563 |
61.63 |
81.03 |
0.59 |
0.74 |
2 |
A' |
3601 |
3419 |
85.93 |
164.97 |
0.14 |
0.24 |
3 |
A' |
3137 |
2978 |
23.07 |
123.12 |
0.33 |
0.50 |
4 |
A' |
1640 |
1557 |
200.58 |
3.83 |
0.75 |
0.86 |
5 |
A' |
1481 |
1406 |
177.11 |
0.88 |
0.48 |
0.65 |
6 |
A' |
1325 |
1258 |
129.08 |
4.17 |
0.74 |
0.85 |
7 |
A' |
1149 |
1091 |
14.11 |
17.11 |
0.31 |
0.47 |
8 |
A' |
912 |
866 |
5.40 |
30.91 |
0.21 |
0.35 |
9 |
A' |
435 |
413 |
1.59 |
4.42 |
0.61 |
0.76 |
10 |
A" |
973 |
924 |
29.74 |
0.96 |
0.75 |
0.86 |
11 |
A" |
632 |
600 |
1.87 |
0.78 |
0.75 |
0.86 |
12 |
A" |
298 |
283 |
180.22 |
0.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9667.0 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 9178.8 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.