Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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' |
3546 |
3368 |
0.68 |
125.02 |
0.06 |
0.11 |
| 2 |
A' |
3134 |
2976 |
24.90 |
83.25 |
0.40 |
0.57 |
| 3 |
A' |
3045 |
2891 |
65.97 |
163.95 |
0.05 |
0.10 |
| 4 |
A' |
1661 |
1578 |
21.04 |
2.25 |
0.73 |
0.85 |
| 5 |
A' |
1521 |
1444 |
6.31 |
4.59 |
0.70 |
0.83 |
| 6 |
A' |
1467 |
1393 |
1.81 |
0.37 |
0.52 |
0.68 |
| 7 |
A' |
1181 |
1122 |
6.02 |
0.43 |
0.07 |
0.13 |
| 8 |
A' |
1082 |
1028 |
12.51 |
10.47 |
0.12 |
0.21 |
| 9 |
A' |
838 |
796 |
136.81 |
1.16 |
0.26 |
0.42 |
| 10 |
A" |
3641 |
3458 |
5.98 |
42.20 |
0.75 |
0.86 |
| 11 |
A" |
3174 |
3014 |
20.23 |
49.91 |
0.75 |
0.86 |
| 12 |
A" |
1540 |
1463 |
4.65 |
5.11 |
0.75 |
0.86 |
| 13 |
A" |
1353 |
1285 |
0.11 |
0.31 |
0.75 |
0.86 |
| 14 |
A" |
979 |
930 |
0.00 |
0.07 |
0.75 |
0.86 |
| 15 |
A" |
300 |
285 |
31.42 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14230.7 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 13514.9 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.