Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
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' |
3140 |
2969 |
20.93 |
|
|
|
2 |
A' |
1549 |
1464 |
0.43 |
|
|
|
3 |
A' |
1420 |
1343 |
47.72 |
|
|
|
4 |
A' |
1162 |
1099 |
146.30 |
|
|
|
5 |
A' |
783 |
741 |
81.70 |
|
|
|
6 |
A' |
392 |
371 |
1.28 |
|
|
|
7 |
A" |
3215 |
3040 |
10.14 |
|
|
|
8 |
A" |
1295 |
1224 |
2.94 |
|
|
|
9 |
A" |
1036 |
980 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6995.4 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 6614.1 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.