Vibrational Frequencies calculated at MP2/6-31+G**
| 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 |
3241 |
3049 |
21.79 |
86.89 |
0.41 |
0.58 |
| 2 |
A1 |
3076 |
2893 |
63.51 |
234.50 |
0.02 |
0.04 |
| 3 |
A1 |
1563 |
1470 |
1.16 |
13.15 |
0.72 |
0.84 |
| 4 |
A1 |
1527 |
1436 |
0.19 |
4.85 |
0.67 |
0.80 |
| 5 |
A1 |
1289 |
1213 |
6.12 |
2.44 |
0.59 |
0.75 |
| 6 |
A1 |
956 |
899 |
39.61 |
9.77 |
0.25 |
0.40 |
| 7 |
A1 |
418 |
393 |
2.43 |
0.67 |
0.09 |
0.17 |
| 8 |
A2 |
3148 |
2961 |
0.00 |
14.52 |
0.75 |
0.86 |
| 9 |
A2 |
1530 |
1439 |
0.00 |
22.94 |
0.75 |
0.86 |
| 10 |
A2 |
1182 |
1112 |
0.00 |
4.98 |
0.75 |
0.86 |
| 11 |
A2 |
205 |
192 |
0.00 |
0.32 |
0.75 |
0.86 |
| 12 |
B1 |
3141 |
2955 |
119.55 |
106.37 |
0.75 |
0.86 |
| 13 |
B1 |
1541 |
1450 |
11.62 |
0.06 |
0.75 |
0.86 |
| 14 |
B1 |
1214 |
1142 |
9.97 |
0.79 |
0.75 |
0.86 |
| 15 |
B1 |
257 |
242 |
7.27 |
0.06 |
0.75 |
0.86 |
| 16 |
B2 |
3241 |
3048 |
25.13 |
65.74 |
0.75 |
0.86 |
| 17 |
B2 |
3069 |
2886 |
58.29 |
0.44 |
0.75 |
0.86 |
| 18 |
B2 |
1549 |
1457 |
10.95 |
0.97 |
0.75 |
0.86 |
| 19 |
B2 |
1496 |
1408 |
6.09 |
6.16 |
0.75 |
0.86 |
| 20 |
B2 |
1223 |
1151 |
105.20 |
0.20 |
0.75 |
0.86 |
| 21 |
B2 |
1140 |
1073 |
30.95 |
4.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18003.5 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 16934.1 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.