Vibrational Frequencies calculated at CCSD=FULL/aug-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' |
3504 |
3504 |
1.49 |
|
|
|
| 2 |
A' |
3095 |
3095 |
34.25 |
|
|
|
| 3 |
A' |
3012 |
3012 |
72.90 |
|
|
|
| 4 |
A' |
1664 |
1664 |
18.84 |
|
|
|
| 5 |
A' |
1496 |
1496 |
5.30 |
|
|
|
| 6 |
A' |
1454 |
1454 |
2.60 |
|
|
|
| 7 |
A' |
1179 |
1179 |
7.96 |
|
|
|
| 8 |
A' |
1074 |
1074 |
10.86 |
|
|
|
| 9 |
A' |
862 |
862 |
122.68 |
|
|
|
| 10 |
A" |
3588 |
3588 |
0.48 |
|
|
|
| 11 |
A" |
3131 |
3131 |
30.56 |
|
|
|
| 12 |
A" |
1514 |
1514 |
3.27 |
|
|
|
| 13 |
A" |
1353 |
1353 |
0.06 |
|
|
|
| 14 |
A" |
973 |
973 |
0.07 |
|
|
|
| 15 |
A" |
309 |
309 |
31.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14103.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14103.4 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.