Vibrational Frequencies calculated at CCSD/cc-pVDZ
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' |
3782 |
3582 |
94.70 |
|
|
|
2 |
A' |
1841 |
1744 |
372.92 |
|
|
|
3 |
A' |
1421 |
1346 |
274.91 |
|
|
|
4 |
A' |
1375 |
1302 |
83.87 |
|
|
|
5 |
A' |
955 |
905 |
150.08 |
|
|
|
6 |
A' |
688 |
652 |
0.62 |
|
|
|
7 |
A' |
603 |
571 |
10.34 |
|
|
|
8 |
A" |
796 |
754 |
17.75 |
|
|
|
9 |
A" |
488 |
463 |
126.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5974.5 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5659.6 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.