Vibrational Frequencies calculated at MP2/Def2TZVPP
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 |
3044 |
0.00 |
205.97 |
0.12 |
0.22 |
2 |
Ag |
1684 |
1602 |
0.00 |
9.41 |
0.00 |
0.00 |
3 |
Ag |
1386 |
1319 |
0.00 |
28.27 |
0.29 |
0.45 |
4 |
Au |
1072 |
1020 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3180 |
3026 |
9.28 |
0.00 |
0.12 |
0.22 |
6 |
B1u |
1487 |
1414 |
8.94 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
945 |
900 |
0.00 |
1.36 |
0.75 |
0.86 |
8 |
B2u |
3297 |
3137 |
13.42 |
0.00 |
0.43 |
0.60 |
9 |
B2u |
831 |
791 |
0.11 |
0.00 |
0.50 |
0.67 |
10 |
B3g |
3269 |
3111 |
0.00 |
101.09 |
0.75 |
0.86 |
11 |
B3g |
1246 |
1186 |
0.00 |
0.48 |
0.75 |
0.86 |
12 |
B3u |
981 |
933 |
95.45 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11288.5 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 10741.0 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.