Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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' |
3509 |
3325 |
5.39 |
|
|
|
2 |
A' |
1639 |
1553 |
22.99 |
|
|
|
3 |
A' |
1124 |
1065 |
65.34 |
|
|
|
4 |
A' |
711 |
673 |
2.61 |
|
|
|
5 |
A" |
3607 |
3418 |
11.94 |
|
|
|
6 |
A" |
1224 |
1159 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5907.0 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5596.3 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.