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' |
3894 |
3689 |
80.56 |
|
|
|
2 |
A' |
3296 |
3123 |
3.27 |
|
|
|
3 |
A' |
3169 |
3002 |
2.78 |
|
|
|
4 |
A' |
1735 |
1643 |
0.50 |
|
|
|
5 |
A' |
1479 |
1401 |
22.42 |
|
|
|
6 |
A' |
1387 |
1314 |
71.29 |
|
|
|
7 |
A' |
1207 |
1144 |
12.63 |
|
|
|
8 |
A' |
970 |
919 |
88.60 |
|
|
|
9 |
A' |
539 |
511 |
7.05 |
|
|
|
10 |
A" |
993 |
941 |
29.21 |
|
|
|
11 |
A" |
811 |
768 |
4.35 |
|
|
|
12 |
A" |
418 |
396 |
125.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9949.0 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 9425.6 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.