Vibrational Frequencies calculated at CCSD/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 |
3870 |
3699 |
49.43 |
|
|
|
| 2 |
A |
3165 |
3025 |
25.17 |
|
|
|
| 3 |
A |
3080 |
2944 |
48.14 |
|
|
|
| 4 |
A |
1563 |
1494 |
1.38 |
|
|
|
| 5 |
A |
1471 |
1406 |
30.99 |
|
|
|
| 6 |
A |
1422 |
1359 |
18.24 |
|
|
|
| 7 |
A |
1290 |
1233 |
7.66 |
|
|
|
| 8 |
A |
1167 |
1116 |
145.83 |
|
|
|
| 9 |
A |
1093 |
1045 |
131.38 |
|
|
|
| 10 |
A |
1051 |
1004 |
102.68 |
|
|
|
| 11 |
A |
550 |
526 |
26.09 |
|
|
|
| 12 |
A |
377 |
361 |
113.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10049.4 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 9605.2 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.