Vibrational Frequencies calculated at CCSD/TZVP
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' |
3796 |
3623 |
94.11 |
|
|
|
2 |
A' |
1785 |
1703 |
454.67 |
|
|
|
3 |
A' |
1386 |
1322 |
313.50 |
|
|
|
4 |
A' |
1360 |
1298 |
79.74 |
|
|
|
5 |
A' |
950 |
907 |
159.61 |
|
|
|
6 |
A' |
686 |
655 |
2.54 |
|
|
|
7 |
A' |
603 |
576 |
10.53 |
|
|
|
8 |
A" |
758 |
724 |
9.88 |
|
|
|
9 |
A" |
436 |
417 |
138.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5879.9 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5611.7 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.