Vibrational Frequencies calculated at QCISD/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 |
3734 |
3567 |
48.83 |
|
|
|
2 |
A |
3534 |
3376 |
19.33 |
|
|
|
3 |
A |
1635 |
1562 |
22.36 |
|
|
|
4 |
A |
1602 |
1530 |
183.56 |
|
|
|
5 |
A |
1261 |
1205 |
100.19 |
|
|
|
6 |
A |
1083 |
1034 |
106.50 |
|
|
|
7 |
A |
685 |
654 |
8.91 |
|
|
|
8 |
A |
622 |
594 |
5.40 |
|
|
|
9 |
A |
392 |
375 |
321.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7273.7 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 6948.5 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.