Vibrational Frequencies calculated at CBS-Q
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3516 |
3516 |
0.00 |
86.19 |
0.10 |
0.19 |
| 2 |
A1 |
2115 |
2115 |
883.49 |
6.77 |
0.46 |
0.63 |
| 3 |
A1 |
1864 |
1864 |
1.92 |
30.03 |
0.11 |
0.20 |
| 4 |
A1 |
1310 |
1310 |
212.41 |
3.44 |
0.71 |
0.83 |
| 5 |
A1 |
1230 |
1230 |
27.21 |
14.46 |
0.37 |
0.54 |
| 6 |
A1 |
1014 |
1014 |
20.74 |
8.26 |
0.18 |
0.30 |
| 7 |
A1 |
810 |
810 |
7.15 |
3.84 |
0.45 |
0.62 |
| 8 |
A2 |
962 |
962 |
0.00 |
2.87 |
0.75 |
0.86 |
| 9 |
A2 |
618 |
618 |
0.00 |
4.58 |
0.75 |
0.86 |
| 10 |
B1 |
903 |
903 |
18.72 |
0.09 |
0.75 |
0.86 |
| 11 |
B1 |
833 |
833 |
100.13 |
3.25 |
0.75 |
0.86 |
| 12 |
B1 |
252 |
252 |
1.51 |
0.06 |
0.75 |
0.86 |
| 13 |
B2 |
3487 |
3487 |
10.09 |
51.80 |
0.75 |
0.86 |
| 14 |
B2 |
1514 |
1514 |
81.65 |
0.00 |
0.75 |
0.86 |
| 15 |
B2 |
1234 |
1234 |
140.69 |
0.36 |
0.75 |
0.86 |
| 16 |
B2 |
1164 |
1164 |
12.41 |
3.02 |
0.75 |
0.86 |
| 17 |
B2 |
988 |
988 |
3.53 |
3.01 |
0.75 |
0.86 |
| 18 |
B2 |
585 |
585 |
0.03 |
2.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12199.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12199.3 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.