Vibrational Frequencies calculated at MP2/cc-pVDZ
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 |
1930 |
1839 |
362.72 |
|
|
|
2 |
A1 |
1092 |
1040 |
119.84 |
|
|
|
3 |
A1 |
847 |
807 |
157.51 |
|
|
|
4 |
A1 |
726 |
691 |
84.67 |
|
|
|
5 |
B1 |
780 |
743 |
29.38 |
|
|
|
6 |
B1 |
291 |
277 |
78.07 |
|
|
|
7 |
B2 |
1208 |
1151 |
369.14 |
|
|
|
8 |
B2 |
715 |
681 |
83.21 |
|
|
|
9 |
B2 |
572 |
545 |
2.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4080.2 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3886.4 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.