Vibrational Frequencies calculated at CCSD/6-311G*
| 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 |
3848 |
3669 |
21.85 |
|
|
|
| 2 |
A |
3168 |
3020 |
42.30 |
|
|
|
| 3 |
A |
3064 |
2921 |
69.68 |
|
|
|
| 4 |
A |
1570 |
1497 |
2.68 |
|
|
|
| 5 |
A |
1505 |
1435 |
61.99 |
|
|
|
| 6 |
A |
1445 |
1378 |
16.44 |
|
|
|
| 7 |
A |
1306 |
1246 |
8.57 |
|
|
|
| 8 |
A |
1186 |
1130 |
166.91 |
|
|
|
| 9 |
A |
1112 |
1061 |
102.84 |
|
|
|
| 10 |
A |
1064 |
1015 |
111.16 |
|
|
|
| 11 |
A |
566 |
540 |
56.98 |
|
|
|
| 12 |
A |
418 |
399 |
130.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10126.3 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 9655.4 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.