Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVTZ
| 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' |
3643 |
3464 |
30.51 |
|
|
|
| 2 |
A' |
3517 |
3344 |
0.12 |
|
|
|
| 3 |
A' |
2985 |
2839 |
91.97 |
|
|
|
| 4 |
A' |
1723 |
1639 |
26.88 |
|
|
|
| 5 |
A' |
1459 |
1387 |
21.81 |
|
|
|
| 6 |
A' |
1420 |
1350 |
15.35 |
|
|
|
| 7 |
A' |
1083 |
1030 |
18.41 |
|
|
|
| 8 |
A" |
1169 |
1112 |
11.36 |
|
|
|
| 9 |
A" |
804 |
765 |
152.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8901.1 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8464.9 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.