Vibrational Frequencies calculated at MP2/aug-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 |
A' |
3515 |
3371 |
0.87 |
125.02 |
0.06 |
0.12 |
| 2 |
A' |
3129 |
3001 |
30.02 |
85.97 |
0.41 |
0.59 |
| 3 |
A' |
3037 |
2912 |
72.19 |
161.48 |
0.05 |
0.10 |
| 4 |
A' |
1647 |
1579 |
19.18 |
2.64 |
0.74 |
0.85 |
| 5 |
A' |
1495 |
1433 |
5.93 |
4.67 |
0.71 |
0.83 |
| 6 |
A' |
1444 |
1385 |
2.53 |
0.45 |
0.58 |
0.74 |
| 7 |
A' |
1172 |
1124 |
6.54 |
0.36 |
0.11 |
0.19 |
| 8 |
A' |
1074 |
1030 |
11.41 |
11.77 |
0.12 |
0.22 |
| 9 |
A' |
845 |
810 |
128.57 |
0.88 |
0.44 |
0.61 |
| 10 |
A" |
3613 |
3465 |
2.78 |
44.55 |
0.75 |
0.86 |
| 11 |
A" |
3169 |
3039 |
25.14 |
52.68 |
0.75 |
0.86 |
| 12 |
A" |
1514 |
1452 |
3.85 |
5.69 |
0.75 |
0.86 |
| 13 |
A" |
1343 |
1288 |
0.10 |
0.44 |
0.75 |
0.86 |
| 14 |
A" |
971 |
931 |
0.01 |
0.10 |
0.75 |
0.86 |
| 15 |
A" |
311 |
298 |
32.00 |
0.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14138.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 13559.1 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.