Vibrational Frequencies calculated at CCSD=FULL/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' |
3669 |
3454 |
22.34 |
|
|
|
| 2 |
A' |
3531 |
3325 |
0.09 |
|
|
|
| 3 |
A' |
2986 |
2812 |
99.96 |
|
|
|
| 4 |
A' |
1721 |
1621 |
19.37 |
|
|
|
| 5 |
A' |
1458 |
1373 |
18.13 |
|
|
|
| 6 |
A' |
1434 |
1351 |
13.72 |
|
|
|
| 7 |
A' |
1086 |
1022 |
19.16 |
|
|
|
| 8 |
A" |
1176 |
1107 |
10.19 |
|
|
|
| 9 |
A" |
804 |
757 |
160.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8932.2 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 8410.5 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.