Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
3213 |
3043 |
14.47 |
|
|
|
| 2 |
A' |
3128 |
2962 |
22.04 |
|
|
|
| 3 |
A' |
3042 |
2881 |
22.68 |
|
|
|
| 4 |
A' |
1530 |
1449 |
5.15 |
|
|
|
| 5 |
A' |
1514 |
1434 |
3.56 |
|
|
|
| 6 |
A' |
1447 |
1371 |
4.21 |
|
|
|
| 7 |
A' |
1098 |
1040 |
0.03 |
|
|
|
| 8 |
A' |
1013 |
960 |
0.42 |
|
|
|
| 9 |
A' |
456 |
431 |
64.63 |
|
|
|
| 10 |
A" |
3324 |
3148 |
14.29 |
|
|
|
| 11 |
A" |
3174 |
3006 |
19.45 |
|
|
|
| 12 |
A" |
1536 |
1455 |
7.33 |
|
|
|
| 13 |
A" |
1232 |
1167 |
2.34 |
|
|
|
| 14 |
A" |
831 |
787 |
2.77 |
|
|
|
| 15 |
A" |
142 |
134 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13339.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 12633.8 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.