Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVTZ
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 |
3172 |
3172 |
0.00 |
215.64 |
0.10 |
0.18 |
2 |
Ag |
1689 |
1689 |
0.00 |
29.56 |
0.01 |
0.01 |
3 |
Ag |
1384 |
1384 |
0.00 |
41.94 |
0.19 |
0.32 |
4 |
Au |
1072 |
1072 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3154 |
3154 |
14.26 |
0.00 |
0.13 |
0.24 |
6 |
B1u |
1488 |
1488 |
9.33 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
980 |
980 |
0.00 |
3.06 |
0.75 |
0.86 |
8 |
B2u |
3254 |
3254 |
17.82 |
0.00 |
0.60 |
0.75 |
9 |
B2u |
834 |
834 |
0.02 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3225 |
3225 |
0.00 |
114.84 |
0.75 |
0.86 |
11 |
B3g |
1253 |
1253 |
0.00 |
0.11 |
0.75 |
0.86 |
12 |
B3u |
983 |
983 |
95.15 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11243.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11243.6 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.