Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3123 |
2966 |
37.30 |
110.98 |
0.06 |
0.12 |
2 |
A1 |
1563 |
1485 |
0.26 |
2.89 |
0.74 |
0.85 |
3 |
A1 |
1133 |
1076 |
98.35 |
6.99 |
0.11 |
0.20 |
4 |
A1 |
533 |
506 |
4.99 |
1.14 |
0.57 |
0.73 |
5 |
A2 |
1294 |
1229 |
0.00 |
3.85 |
0.75 |
0.86 |
6 |
B1 |
3208 |
3047 |
23.22 |
36.53 |
0.75 |
0.86 |
7 |
B1 |
1204 |
1144 |
16.27 |
0.56 |
0.75 |
0.86 |
8 |
B2 |
1477 |
1403 |
12.67 |
0.54 |
0.75 |
0.86 |
9 |
B2 |
1112 |
1056 |
254.51 |
2.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7323.8 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 6955.5 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.