Vibrational Frequencies calculated at CCSD=FULL/TZVP
| 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' |
3631 |
3441 |
22.34 |
|
|
|
| 2 |
A' |
3486 |
3303 |
0.50 |
|
|
|
| 3 |
A' |
2964 |
2808 |
119.41 |
|
|
|
| 4 |
A' |
1730 |
1639 |
20.38 |
|
|
|
| 5 |
A' |
1452 |
1376 |
22.88 |
|
|
|
| 6 |
A' |
1439 |
1363 |
21.56 |
|
|
|
| 7 |
A' |
1093 |
1036 |
16.30 |
|
|
|
| 8 |
A" |
1171 |
1110 |
9.74 |
|
|
|
| 9 |
A" |
813 |
771 |
181.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8890.2 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8423.5 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.