Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
3253 |
3175 |
8.06 |
34.26 |
0.68 |
0.81 |
| 2 |
A' |
3207 |
3130 |
7.24 |
103.54 |
0.27 |
0.42 |
| 3 |
A' |
3129 |
3054 |
0.01 |
75.66 |
0.17 |
0.28 |
| 4 |
A' |
1624 |
1585 |
71.95 |
7.86 |
0.07 |
0.12 |
| 5 |
A' |
1419 |
1385 |
5.65 |
8.10 |
0.39 |
0.56 |
| 6 |
A' |
1308 |
1276 |
0.17 |
11.49 |
0.55 |
0.71 |
| 7 |
A' |
1107 |
1081 |
57.99 |
3.59 |
0.54 |
0.70 |
| 8 |
A' |
870 |
849 |
52.54 |
6.37 |
0.30 |
0.47 |
| 9 |
A' |
448 |
438 |
5.31 |
2.61 |
0.68 |
0.81 |
| 10 |
A" |
927 |
905 |
83.00 |
0.37 |
0.75 |
0.86 |
| 11 |
A" |
802 |
782 |
33.74 |
1.14 |
0.75 |
0.86 |
| 12 |
A" |
679 |
662 |
0.37 |
5.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9386.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9160.9 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.