Vibrational Frequencies calculated at MP2=FULL/aug-cc-pCVTZ
| 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 |
3125 |
3125 |
36.99 |
112.05 |
0.06 |
0.12 |
| 2 |
A1 |
1568 |
1568 |
0.24 |
2.94 |
0.74 |
0.85 |
| 3 |
A1 |
1132 |
1132 |
97.77 |
6.82 |
0.12 |
0.21 |
| 4 |
A1 |
532 |
532 |
5.01 |
1.16 |
0.58 |
0.73 |
| 5 |
A2 |
1293 |
1293 |
0.00 |
3.85 |
0.75 |
0.86 |
| 6 |
B1 |
3210 |
3210 |
22.84 |
37.02 |
0.75 |
0.86 |
| 7 |
B1 |
1202 |
1202 |
16.02 |
0.57 |
0.75 |
0.86 |
| 8 |
B2 |
1479 |
1479 |
12.65 |
0.48 |
0.75 |
0.86 |
| 9 |
B2 |
1112 |
1112 |
253.28 |
2.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7327.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7327.4 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.