Vibrational Frequencies calculated at MP2/SDD
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 |
3681 |
3553 |
31.24 |
79.04 |
0.29 |
0.45 |
2 |
A |
3251 |
3138 |
28.33 |
50.00 |
0.50 |
0.67 |
3 |
A |
3111 |
3004 |
68.12 |
95.75 |
0.11 |
0.20 |
4 |
A |
1541 |
1488 |
1.03 |
7.71 |
0.75 |
0.86 |
5 |
A |
1445 |
1394 |
33.47 |
6.37 |
0.74 |
0.85 |
6 |
A |
1372 |
1325 |
14.68 |
7.79 |
0.73 |
0.84 |
7 |
A |
1211 |
1169 |
7.67 |
9.18 |
0.73 |
0.84 |
8 |
A |
1067 |
1030 |
31.16 |
6.55 |
0.32 |
0.49 |
9 |
A |
1034 |
998 |
212.63 |
2.55 |
0.51 |
0.67 |
10 |
A |
898 |
867 |
152.17 |
9.36 |
0.29 |
0.45 |
11 |
A |
500 |
482 |
120.25 |
3.75 |
0.64 |
0.78 |
12 |
A |
398 |
384 |
131.63 |
7.51 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 9753.8 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 9415.4 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.