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 |
Ag |
3199 |
3100 |
0.00 |
220.63 |
0.09 |
0.16 |
| 2 |
Ag |
1671 |
1619 |
0.00 |
21.19 |
0.01 |
0.01 |
| 3 |
Ag |
1372 |
1330 |
0.00 |
33.26 |
0.22 |
0.36 |
| 4 |
Au |
1049 |
1017 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3181 |
3083 |
11.17 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1468 |
1423 |
7.74 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
955 |
925 |
0.00 |
2.29 |
0.75 |
0.86 |
| 8 |
B2u |
3304 |
3202 |
17.08 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
821 |
796 |
0.00 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3276 |
3175 |
0.00 |
105.19 |
0.75 |
0.86 |
| 11 |
B3g |
1230 |
1192 |
0.00 |
0.20 |
0.75 |
0.86 |
| 12 |
B3u |
981 |
950 |
95.01 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11252.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10905.8 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.