Vibrational Frequencies calculated at MP2/TZVP
| 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 |
3637 |
3447 |
34.64 |
113.41 |
0.10 |
0.18 |
| 2 |
A1 |
2647 |
2509 |
99.15 |
115.70 |
0.13 |
0.23 |
| 3 |
A1 |
1656 |
1570 |
82.33 |
3.59 |
0.44 |
0.61 |
| 4 |
A1 |
1379 |
1308 |
64.32 |
12.09 |
0.01 |
0.03 |
| 5 |
A1 |
1181 |
1119 |
0.71 |
15.58 |
0.46 |
0.63 |
| 6 |
A2 |
867 |
821 |
0.00 |
2.65 |
0.75 |
0.86 |
| 7 |
B1 |
1028 |
974 |
30.74 |
0.42 |
0.75 |
0.86 |
| 8 |
B1 |
533 |
505 |
221.99 |
0.32 |
0.75 |
0.86 |
| 9 |
B2 |
3748 |
3552 |
34.28 |
47.13 |
0.75 |
0.86 |
| 10 |
B2 |
2734 |
2592 |
170.44 |
40.42 |
0.75 |
0.86 |
| 11 |
B2 |
1149 |
1089 |
43.36 |
1.14 |
0.75 |
0.86 |
| 12 |
B2 |
748 |
709 |
0.00 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10653.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 10098.0 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.