Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
3147 |
3031 |
46.83 |
97.29 |
0.10 |
0.19 |
| 2 |
A1 |
1533 |
1476 |
0.50 |
7.10 |
0.73 |
0.84 |
| 3 |
A1 |
992 |
955 |
83.97 |
8.78 |
0.14 |
0.24 |
| 4 |
A1 |
452 |
436 |
9.09 |
3.09 |
0.66 |
0.80 |
| 5 |
A2 |
1212 |
1167 |
0.00 |
13.36 |
0.75 |
0.86 |
| 6 |
B1 |
3265 |
3144 |
28.84 |
32.70 |
0.75 |
0.86 |
| 7 |
B1 |
1127 |
1085 |
17.53 |
4.47 |
0.75 |
0.86 |
| 8 |
B2 |
1442 |
1389 |
19.18 |
3.55 |
0.75 |
0.86 |
| 9 |
B2 |
990 |
954 |
207.82 |
5.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7079.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 6818.6 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.