Vibrational Frequencies calculated at CCSD(T)/3-21G
| 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' |
3492 |
3459 |
|
|
|
|
| 2 |
A' |
3487 |
3454 |
|
|
|
|
| 3 |
A' |
3341 |
3309 |
|
|
|
|
| 4 |
A' |
3332 |
3301 |
|
|
|
|
| 5 |
A' |
1784 |
1767 |
|
|
|
|
| 6 |
A' |
1756 |
1739 |
|
|
|
|
| 7 |
A' |
1091 |
1080 |
|
|
|
|
| 8 |
A' |
1017 |
1008 |
|
|
|
|
| 9 |
A' |
620 |
614 |
|
|
|
|
| 10 |
A' |
220 |
218 |
|
|
|
|
| 11 |
A' |
144 |
143 |
|
|
|
|
| 12 |
A" |
3482 |
3449 |
|
|
|
|
| 13 |
A" |
3481 |
3448 |
|
|
|
|
| 14 |
A" |
1814 |
1797 |
|
|
|
|
| 15 |
A" |
1802 |
1785 |
|
|
|
|
| 16 |
A" |
335 |
332 |
|
|
|
|
| 17 |
A" |
224 |
222 |
|
|
|
|
| 18 |
A" |
155 |
153 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15787.0 cm
-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 15638.6 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.