Vibrational Frequencies calculated at B3LYP/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' |
3253 |
3141 |
9.57 |
|
|
|
| 2 |
A' |
1826 |
1762 |
80.83 |
|
|
|
| 3 |
A' |
1367 |
1320 |
106.75 |
|
|
|
| 4 |
A' |
1265 |
1221 |
213.63 |
|
|
|
| 5 |
A' |
1169 |
1128 |
183.90 |
|
|
|
| 6 |
A' |
939 |
906 |
65.86 |
|
|
|
| 7 |
A' |
626 |
604 |
3.04 |
|
|
|
| 8 |
A' |
487 |
470 |
2.01 |
|
|
|
| 9 |
A' |
237 |
229 |
4.72 |
|
|
|
| 10 |
A" |
785 |
758 |
36.71 |
|
|
|
| 11 |
A" |
571 |
551 |
0.00 |
|
|
|
| 12 |
A" |
306 |
295 |
4.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6414.4 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 6192.5 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.