Vibrational Frequencies calculated at QCISD/Def2TZVPP
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' |
3799 |
3799 |
101.00 |
|
|
|
2 |
A' |
1782 |
1782 |
430.58 |
|
|
|
3 |
A' |
1395 |
1395 |
314.71 |
|
|
|
4 |
A' |
1362 |
1362 |
79.80 |
|
|
|
5 |
A' |
952 |
952 |
155.45 |
|
|
|
6 |
A' |
691 |
691 |
1.32 |
|
|
|
7 |
A' |
609 |
609 |
10.49 |
|
|
|
8 |
A" |
804 |
804 |
12.42 |
|
|
|
9 |
A" |
485 |
485 |
120.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5939.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5939.3 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.