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 |
A |
3683 |
3547 |
30.97 |
78.93 |
0.29 |
0.45 |
2 |
A |
3252 |
3132 |
28.74 |
49.98 |
0.51 |
0.67 |
3 |
A |
3113 |
2998 |
68.52 |
95.77 |
0.11 |
0.20 |
4 |
A |
1542 |
1485 |
0.99 |
7.78 |
0.75 |
0.86 |
5 |
A |
1445 |
1391 |
33.31 |
6.37 |
0.74 |
0.85 |
6 |
A |
1372 |
1322 |
14.71 |
7.82 |
0.73 |
0.84 |
7 |
A |
1211 |
1167 |
7.77 |
9.20 |
0.73 |
0.84 |
8 |
A |
1067 |
1028 |
30.88 |
6.54 |
0.32 |
0.49 |
9 |
A |
1034 |
996 |
212.55 |
2.56 |
0.51 |
0.67 |
10 |
A |
899 |
865 |
151.58 |
9.40 |
0.29 |
0.45 |
11 |
A |
500 |
481 |
120.10 |
3.76 |
0.64 |
0.78 |
12 |
A |
398 |
383 |
132.31 |
7.54 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 9757.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9397.5 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.