Vibrational Frequencies calculated at CID/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 |
2278 |
2104 |
61.58 |
|
|
|
2 |
A1 |
1628 |
1505 |
33.37 |
|
|
|
3 |
A1 |
971 |
897 |
73.79 |
|
|
|
4 |
A1 |
699 |
646 |
48.44 |
|
|
|
5 |
A2 |
862 |
797 |
0.00 |
|
|
|
6 |
B1 |
1649 |
1523 |
69.69 |
|
|
|
7 |
B1 |
889 |
821 |
139.21 |
|
|
|
8 |
B2 |
2281 |
2108 |
120.56 |
|
|
|
9 |
B2 |
766 |
708 |
104.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6011.7 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5554.8 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.