Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
| 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' |
3859 |
3667 |
45.80 |
52.16 |
0.31 |
0.48 |
| 2 |
A' |
3471 |
3299 |
1.48 |
99.96 |
0.12 |
0.21 |
| 3 |
A' |
1676 |
1593 |
13.70 |
8.58 |
0.58 |
0.73 |
| 4 |
A' |
1425 |
1354 |
22.04 |
3.73 |
0.74 |
0.85 |
| 5 |
A' |
1184 |
1126 |
128.82 |
1.51 |
0.72 |
0.84 |
| 6 |
A' |
948 |
901 |
8.72 |
10.59 |
0.17 |
0.29 |
| 7 |
A" |
3566 |
3390 |
0.01 |
58.62 |
0.75 |
0.86 |
| 8 |
A" |
1346 |
1279 |
0.06 |
6.95 |
0.75 |
0.86 |
| 9 |
A" |
380 |
361 |
178.37 |
4.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8927.6 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8484.7 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.