Vibrational Frequencies calculated at MP2/3-21G
| 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 |
3193 |
3048 |
0.00 |
153.03 |
0.12 |
0.21 |
| 2 |
Ag |
1694 |
1617 |
0.00 |
7.08 |
0.66 |
0.80 |
| 3 |
Ag |
1434 |
1369 |
0.00 |
22.26 |
0.43 |
0.60 |
| 4 |
Au |
1092 |
1042 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3174 |
3030 |
12.36 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1572 |
1501 |
4.57 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
981 |
936 |
0.00 |
0.23 |
0.75 |
0.86 |
| 8 |
B2u |
3279 |
3130 |
26.35 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
893 |
853 |
1.80 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3250 |
3102 |
0.00 |
99.27 |
0.75 |
0.86 |
| 11 |
B3g |
1305 |
1245 |
0.00 |
1.32 |
0.75 |
0.86 |
| 12 |
B3u |
1005 |
960 |
104.10 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11435.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 10915.5 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.