Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
3614 |
3503 |
30.61 |
129.60 |
0.06 |
0.12 |
| 2 |
A1 |
2614 |
2533 |
101.49 |
142.51 |
0.07 |
0.14 |
| 3 |
A1 |
1643 |
1592 |
74.45 |
3.41 |
0.40 |
0.58 |
| 4 |
A1 |
1348 |
1307 |
70.54 |
17.70 |
0.03 |
0.06 |
| 5 |
A1 |
1152 |
1117 |
0.95 |
15.51 |
0.23 |
0.37 |
| 6 |
A2 |
856 |
829 |
0.00 |
0.86 |
0.75 |
0.86 |
| 7 |
B1 |
1014 |
983 |
23.27 |
0.16 |
0.75 |
0.86 |
| 8 |
B1 |
606 |
587 |
180.41 |
0.55 |
0.75 |
0.86 |
| 9 |
B2 |
3732 |
3617 |
33.32 |
43.50 |
0.75 |
0.86 |
| 10 |
B2 |
2699 |
2615 |
166.45 |
41.26 |
0.75 |
0.86 |
| 11 |
B2 |
1133 |
1098 |
35.24 |
0.47 |
0.75 |
0.86 |
| 12 |
B2 |
730 |
707 |
0.66 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10569.6 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10244.1 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.