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 |
1853 |
1765 |
286.90 |
|
|
|
2 |
A1 |
578 |
550 |
22.07 |
|
|
|
3 |
A1 |
311 |
296 |
0.00 |
|
|
|
4 |
B1 |
592 |
564 |
6.95 |
|
|
|
5 |
B2 |
858 |
817 |
509.18 |
|
|
|
6 |
B2 |
446 |
425 |
1.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2319.0 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2208.9 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.