Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
3679 |
3458 |
43.73 |
88.98 |
0.11 |
0.20 |
| 2 |
A1 |
2669 |
2509 |
83.13 |
85.01 |
0.12 |
0.21 |
| 3 |
A1 |
1663 |
1563 |
70.88 |
3.98 |
0.74 |
0.85 |
| 4 |
A1 |
1396 |
1312 |
51.46 |
8.70 |
0.06 |
0.11 |
| 5 |
A1 |
1189 |
1117 |
0.22 |
14.17 |
0.49 |
0.66 |
| 6 |
A2 |
891 |
838 |
0.00 |
0.57 |
0.75 |
0.86 |
| 7 |
B1 |
1042 |
979 |
32.83 |
0.14 |
0.75 |
0.86 |
| 8 |
B1 |
640 |
602 |
186.92 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
3786 |
3559 |
38.53 |
48.11 |
0.75 |
0.86 |
| 10 |
B2 |
2755 |
2590 |
135.03 |
32.49 |
0.75 |
0.86 |
| 11 |
B2 |
1148 |
1079 |
35.14 |
1.47 |
0.75 |
0.86 |
| 12 |
B2 |
746 |
701 |
0.01 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10802.5 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 10153.2 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.