Vibrational Frequencies calculated at MP2/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 |
A1 |
3517 |
3517 |
0.63 |
254.27 |
0.02 |
0.03 |
2 |
A1 |
1549 |
1549 |
21.19 |
9.06 |
0.07 |
0.14 |
3 |
A1 |
800 |
800 |
125.96 |
50.72 |
0.03 |
0.07 |
4 |
B1 |
408 |
408 |
98.52 |
76.27 |
0.75 |
0.86 |
5 |
B2 |
3600 |
3600 |
0.17 |
74.98 |
0.75 |
0.86 |
6 |
B2 |
384 |
384 |
102.30 |
1.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5128.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5128.8 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.