Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
| 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' |
3535 |
3368 |
0.68 |
125.40 |
0.06 |
0.11 |
| 2 |
A' |
3128 |
2981 |
25.42 |
84.14 |
0.40 |
0.57 |
| 3 |
A' |
3041 |
2898 |
66.33 |
163.21 |
0.05 |
0.10 |
| 4 |
A' |
1659 |
1581 |
20.33 |
2.35 |
0.73 |
0.85 |
| 5 |
A' |
1522 |
1450 |
6.16 |
4.53 |
0.71 |
0.83 |
| 6 |
A' |
1467 |
1398 |
1.96 |
0.36 |
0.51 |
0.68 |
| 7 |
A' |
1181 |
1125 |
6.17 |
0.38 |
0.08 |
0.14 |
| 8 |
A' |
1077 |
1026 |
12.03 |
10.95 |
0.12 |
0.21 |
| 9 |
A' |
840 |
800 |
133.72 |
1.02 |
0.31 |
0.47 |
| 10 |
A" |
3628 |
3457 |
5.20 |
42.70 |
0.75 |
0.86 |
| 11 |
A" |
3168 |
3018 |
20.89 |
50.36 |
0.75 |
0.86 |
| 12 |
A" |
1542 |
1469 |
4.44 |
5.17 |
0.75 |
0.86 |
| 13 |
A" |
1352 |
1288 |
0.09 |
0.35 |
0.75 |
0.86 |
| 14 |
A" |
977 |
931 |
0.00 |
0.07 |
0.75 |
0.86 |
| 15 |
A" |
296 |
282 |
31.26 |
0.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14205.8 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 13536.7 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.