Vibrational Frequencies calculated at MP2/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3194 |
3042 |
25.22 |
95.95 |
0.39 |
0.56 |
| 2 |
A1 |
3029 |
2885 |
53.58 |
243.69 |
0.03 |
0.05 |
| 3 |
A1 |
1524 |
1451 |
0.53 |
15.37 |
0.74 |
0.85 |
| 4 |
A1 |
1493 |
1422 |
0.18 |
11.59 |
0.75 |
0.86 |
| 5 |
A1 |
1276 |
1215 |
7.74 |
1.77 |
0.49 |
0.66 |
| 6 |
A1 |
980 |
934 |
33.68 |
8.14 |
0.43 |
0.60 |
| 7 |
A1 |
424 |
404 |
2.26 |
0.46 |
0.03 |
0.05 |
| 8 |
A2 |
3095 |
2948 |
0.00 |
14.51 |
0.75 |
0.86 |
| 9 |
A2 |
1483 |
1413 |
0.00 |
31.41 |
0.75 |
0.86 |
| 10 |
A2 |
1170 |
1115 |
0.00 |
4.02 |
0.75 |
0.86 |
| 11 |
A2 |
218 |
207 |
0.00 |
0.25 |
0.75 |
0.86 |
| 12 |
B1 |
3089 |
2942 |
142.14 |
107.95 |
0.75 |
0.86 |
| 13 |
B1 |
1492 |
1421 |
10.68 |
0.16 |
0.75 |
0.86 |
| 14 |
B1 |
1202 |
1145 |
9.11 |
1.98 |
0.75 |
0.86 |
| 15 |
B1 |
269 |
256 |
5.69 |
0.04 |
0.75 |
0.86 |
| 16 |
B2 |
3193 |
3041 |
29.42 |
78.68 |
0.75 |
0.86 |
| 17 |
B2 |
3018 |
2874 |
55.21 |
0.47 |
0.75 |
0.86 |
| 18 |
B2 |
1502 |
1430 |
13.93 |
3.05 |
0.75 |
0.86 |
| 19 |
B2 |
1460 |
1391 |
10.62 |
6.14 |
0.75 |
0.86 |
| 20 |
B2 |
1226 |
1167 |
120.57 |
0.39 |
0.75 |
0.86 |
| 21 |
B2 |
1137 |
1083 |
16.36 |
3.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17736.6 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 16894.1 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.