Vibrational Frequencies calculated at MP2/TZVP
| 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' |
3557 |
3372 |
0.00 |
103.71 |
0.10 |
0.18 |
| 2 |
A' |
3144 |
2980 |
35.50 |
85.54 |
0.38 |
0.55 |
| 3 |
A' |
3049 |
2890 |
76.06 |
144.17 |
0.09 |
0.17 |
| 4 |
A' |
1669 |
1582 |
27.71 |
6.75 |
0.75 |
0.86 |
| 5 |
A' |
1520 |
1441 |
7.11 |
16.04 |
0.65 |
0.79 |
| 6 |
A' |
1491 |
1413 |
2.81 |
4.70 |
0.73 |
0.84 |
| 7 |
A' |
1205 |
1142 |
10.79 |
2.81 |
0.53 |
0.70 |
| 8 |
A' |
1086 |
1030 |
9.76 |
10.10 |
0.27 |
0.42 |
| 9 |
A' |
882 |
836 |
170.89 |
2.32 |
0.73 |
0.84 |
| 10 |
A" |
3655 |
3465 |
1.37 |
52.99 |
0.75 |
0.86 |
| 11 |
A" |
3186 |
3020 |
29.41 |
62.96 |
0.75 |
0.86 |
| 12 |
A" |
1542 |
1461 |
3.00 |
15.53 |
0.75 |
0.86 |
| 13 |
A" |
1372 |
1300 |
0.01 |
2.44 |
0.75 |
0.86 |
| 14 |
A" |
990 |
938 |
0.12 |
0.02 |
0.75 |
0.86 |
| 15 |
A" |
329 |
312 |
40.78 |
0.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14338.2 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 13591.2 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.