Vibrational Frequencies calculated at MP2=FULL/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' |
3515 |
3356 |
9.35 |
|
|
|
| 2 |
A' |
3296 |
3147 |
9.25 |
|
|
|
| 3 |
A' |
3248 |
3101 |
4.91 |
|
|
|
| 4 |
A' |
3195 |
3051 |
4.48 |
|
|
|
| 5 |
A' |
1684 |
1608 |
77.60 |
|
|
|
| 6 |
A' |
1527 |
1458 |
17.37 |
|
|
|
| 7 |
A' |
1407 |
1343 |
0.69 |
|
|
|
| 8 |
A' |
1381 |
1319 |
13.20 |
|
|
|
| 9 |
A' |
1107 |
1057 |
129.92 |
|
|
|
| 10 |
A' |
960 |
917 |
49.54 |
|
|
|
| 11 |
A' |
492 |
470 |
14.30 |
|
|
|
| 12 |
A" |
1032 |
985 |
35.52 |
|
|
|
| 13 |
A" |
870 |
831 |
89.41 |
|
|
|
| 14 |
A" |
713 |
681 |
0.15 |
|
|
|
| 15 |
A" |
487 |
465 |
154.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12456.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 11893.7 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.