Vibrational Frequencies calculated at CCSD/TZVP
| 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' |
3193 |
3047 |
1.85 |
|
|
|
| 2 |
A' |
3113 |
2971 |
18.51 |
|
|
|
| 3 |
A' |
1974 |
1884 |
242.73 |
|
|
|
| 4 |
A' |
1539 |
1469 |
1.32 |
|
|
|
| 5 |
A' |
1228 |
1172 |
15.14 |
|
|
|
| 6 |
A' |
925 |
883 |
436.60 |
|
|
|
| 7 |
A' |
729 |
695 |
76.87 |
|
|
|
| 8 |
A' |
463 |
442 |
25.45 |
|
|
|
| 9 |
A" |
3305 |
3154 |
2.79 |
|
|
|
| 10 |
A" |
1169 |
1116 |
9.35 |
|
|
|
| 11 |
A" |
977 |
933 |
7.80 |
|
|
|
| 12 |
A" |
326 |
311 |
5.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9470.7 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9038.8 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.