Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
| 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 |
3134 |
2955 |
38.31 |
103.34 |
0.07 |
0.13 |
| 2 |
A1 |
1572 |
1482 |
0.24 |
3.35 |
0.75 |
0.86 |
| 3 |
A1 |
1143 |
1077 |
98.63 |
6.34 |
0.13 |
0.23 |
| 4 |
A1 |
537 |
506 |
5.05 |
1.23 |
0.59 |
0.74 |
| 5 |
A2 |
1309 |
1234 |
0.00 |
4.23 |
0.75 |
0.86 |
| 6 |
B1 |
3218 |
3034 |
24.65 |
38.09 |
0.75 |
0.86 |
| 7 |
B1 |
1216 |
1147 |
15.98 |
0.75 |
0.75 |
0.86 |
| 8 |
B2 |
1490 |
1404 |
12.59 |
0.69 |
0.75 |
0.86 |
| 9 |
B2 |
1123 |
1059 |
253.37 |
2.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7370.3 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 6948.0 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.