Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
3273 |
3114 |
2.16 |
69.16 |
0.58 |
0.74 |
| 2 |
A' |
3243 |
3085 |
4.07 |
99.55 |
0.28 |
0.44 |
| 3 |
A' |
3176 |
3022 |
0.45 |
125.40 |
0.20 |
0.34 |
| 4 |
A' |
1640 |
1560 |
21.36 |
6.52 |
0.75 |
0.85 |
| 5 |
A' |
1480 |
1408 |
19.44 |
11.48 |
0.47 |
0.64 |
| 6 |
A' |
1325 |
1260 |
56.34 |
9.15 |
0.30 |
0.46 |
| 7 |
A' |
1073 |
1021 |
6.57 |
4.45 |
0.67 |
0.80 |
| 8 |
A' |
551 |
524 |
10.66 |
7.46 |
0.21 |
0.35 |
| 9 |
A' |
315 |
300 |
0.13 |
6.91 |
0.41 |
0.58 |
| 10 |
A" |
1011 |
962 |
52.62 |
0.36 |
0.75 |
0.86 |
| 11 |
A" |
966 |
919 |
18.43 |
0.04 |
0.75 |
0.86 |
| 12 |
A" |
567 |
539 |
17.86 |
10.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9310.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8856.6 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.