Vibrational Frequencies calculated at MP2=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' |
3558 |
3390 |
0.00 |
103.39 |
0.10 |
0.18 |
| 2 |
A' |
3144 |
2995 |
35.18 |
85.01 |
0.39 |
0.56 |
| 3 |
A' |
3048 |
2904 |
75.54 |
144.10 |
0.09 |
0.17 |
| 4 |
A' |
1670 |
1591 |
27.87 |
6.74 |
0.75 |
0.86 |
| 5 |
A' |
1522 |
1450 |
7.08 |
15.99 |
0.65 |
0.78 |
| 6 |
A' |
1492 |
1422 |
2.79 |
4.75 |
0.73 |
0.84 |
| 7 |
A' |
1206 |
1149 |
10.51 |
2.80 |
0.53 |
0.69 |
| 8 |
A' |
1088 |
1037 |
9.92 |
9.96 |
0.27 |
0.42 |
| 9 |
A' |
880 |
839 |
172.24 |
2.31 |
0.73 |
0.84 |
| 10 |
A" |
3656 |
3483 |
1.49 |
52.77 |
0.75 |
0.86 |
| 11 |
A" |
3186 |
3036 |
28.93 |
62.70 |
0.75 |
0.86 |
| 12 |
A" |
1543 |
1470 |
3.09 |
15.50 |
0.75 |
0.86 |
| 13 |
A" |
1372 |
1307 |
0.01 |
2.41 |
0.75 |
0.86 |
| 14 |
A" |
991 |
944 |
0.10 |
0.02 |
0.75 |
0.86 |
| 15 |
A" |
329 |
313 |
40.87 |
0.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14342.0 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 13663.6 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.