Vibrational Frequencies calculated at MP3=FULL/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' |
3583 |
3346 |
0.08 |
|
|
|
| 2 |
A' |
3139 |
2931 |
38.27 |
|
|
|
| 3 |
A' |
3053 |
2850 |
75.47 |
|
|
|
| 4 |
A' |
1688 |
1576 |
27.27 |
|
|
|
| 5 |
A' |
1529 |
1428 |
6.64 |
|
|
|
| 6 |
A' |
1502 |
1403 |
2.62 |
|
|
|
| 7 |
A' |
1215 |
1134 |
12.80 |
|
|
|
| 8 |
A' |
1095 |
1022 |
10.22 |
|
|
|
| 9 |
A' |
894 |
835 |
162.55 |
|
|
|
| 10 |
A" |
3667 |
3424 |
0.31 |
|
|
|
| 11 |
A" |
3178 |
2967 |
33.20 |
|
|
|
| 12 |
A" |
1547 |
1444 |
2.75 |
|
|
|
| 13 |
A" |
1385 |
1293 |
0.00 |
|
|
|
| 14 |
A" |
996 |
930 |
0.23 |
|
|
|
| 15 |
A" |
327 |
306 |
40.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14398.8 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 13444.2 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.