Vibrational Frequencies calculated at MP2=FULL/6-31G
| 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' |
3316 |
3150 |
5.07 |
34.43 |
0.68 |
0.81 |
| 2 |
A' |
3275 |
3111 |
7.40 |
100.16 |
0.27 |
0.43 |
| 3 |
A' |
3211 |
3051 |
0.05 |
62.87 |
0.14 |
0.24 |
| 4 |
A' |
1698 |
1613 |
58.80 |
5.27 |
0.18 |
0.30 |
| 5 |
A' |
1474 |
1400 |
3.28 |
5.62 |
0.49 |
0.66 |
| 6 |
A' |
1363 |
1295 |
0.29 |
13.10 |
0.60 |
0.75 |
| 7 |
A' |
1149 |
1092 |
48.99 |
3.06 |
0.48 |
0.65 |
| 8 |
A' |
917 |
872 |
37.56 |
4.84 |
0.35 |
0.52 |
| 9 |
A' |
469 |
445 |
5.39 |
2.05 |
0.66 |
0.79 |
| 10 |
A" |
973 |
924 |
55.94 |
0.33 |
0.75 |
0.86 |
| 11 |
A" |
901 |
856 |
44.28 |
0.57 |
0.75 |
0.86 |
| 12 |
A" |
712 |
676 |
0.08 |
9.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9728.4 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9242.9 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.