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 |
Ag |
3162 |
3045 |
0.00 |
184.16 |
0.12 |
0.22 |
| 2 |
Ag |
1643 |
1583 |
0.00 |
7.30 |
0.29 |
0.44 |
| 3 |
Ag |
1378 |
1327 |
0.00 |
24.80 |
0.42 |
0.59 |
| 4 |
Au |
1044 |
1005 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3134 |
3018 |
24.83 |
0.00 |
0.33 |
0.00 |
| 6 |
B1u |
1511 |
1455 |
9.33 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
812 |
782 |
0.00 |
2.55 |
0.75 |
0.86 |
| 8 |
B2u |
3274 |
3153 |
57.03 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
826 |
796 |
3.04 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3239 |
3119 |
0.00 |
85.22 |
0.75 |
0.86 |
| 11 |
B3g |
1264 |
1218 |
0.00 |
2.95 |
0.75 |
0.86 |
| 12 |
B3u |
962 |
927 |
139.87 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11124.4 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 10713.9 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.