Vibrational Frequencies calculated at CCSD(T)/cc-pV(T+d)Z
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1139 |
1099 |
|
|
|
|
2 |
A1 |
675 |
651 |
|
|
|
|
3 |
A1 |
461 |
445 |
|
|
|
|
4 |
A1 |
263 |
254 |
|
|
|
|
5 |
A2 |
324 |
313 |
|
|
|
|
6 |
B1 |
924 |
892 |
|
|
|
|
7 |
B1 |
441 |
425 |
|
|
|
|
8 |
B2 |
1209 |
1166 |
|
|
|
|
9 |
B2 |
440 |
425 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2938.1 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2835.3 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.
Geometric Data calculated at CCSD(T)/cc-pV(T+d)Z
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