Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3641 |
3237 |
0.35 |
25.95 |
0.74 |
0.85 |
| 2 |
A' |
3486 |
3098 |
6.36 |
58.53 |
0.18 |
0.30 |
| 3 |
A' |
3462 |
3078 |
12.71 |
9.03 |
0.74 |
0.85 |
| 4 |
A' |
1823 |
1621 |
34.13 |
3.86 |
0.67 |
0.81 |
| 5 |
A' |
1593 |
1416 |
5.31 |
5.94 |
0.74 |
0.85 |
| 6 |
A' |
1422 |
1264 |
0.00 |
15.03 |
0.57 |
0.73 |
| 7 |
A' |
1279 |
1137 |
14.04 |
2.14 |
0.50 |
0.66 |
| 8 |
A' |
1035 |
920 |
5.88 |
2.96 |
0.50 |
0.67 |
| 9 |
A' |
481 |
428 |
2.02 |
0.97 |
0.64 |
0.78 |
| 10 |
A" |
1080 |
960 |
7.64 |
0.00 |
0.75 |
0.86 |
| 11 |
A" |
919 |
817 |
18.73 |
0.08 |
0.75 |
0.86 |
| 12 |
A" |
727 |
646 |
0.02 |
4.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10473.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9309.6 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.