Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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 |
3183 |
3052 |
20.34 |
88.16 |
0.34 |
0.51 |
| 2 |
A1 |
3020 |
2896 |
58.89 |
321.20 |
0.01 |
0.03 |
| 3 |
A1 |
1504 |
1442 |
2.77 |
5.69 |
0.74 |
0.85 |
| 4 |
A1 |
1471 |
1411 |
0.00 |
2.17 |
0.75 |
0.86 |
| 5 |
A1 |
1259 |
1208 |
6.70 |
0.53 |
0.48 |
0.65 |
| 6 |
A1 |
940 |
902 |
34.63 |
9.92 |
0.22 |
0.36 |
| 7 |
A1 |
416 |
399 |
2.27 |
1.01 |
0.14 |
0.24 |
| 8 |
A2 |
3090 |
2963 |
0.00 |
14.79 |
0.75 |
0.86 |
| 9 |
A2 |
1473 |
1413 |
0.00 |
11.43 |
0.75 |
0.86 |
| 10 |
A2 |
1155 |
1108 |
0.00 |
1.54 |
0.75 |
0.86 |
| 11 |
A2 |
196 |
188 |
0.00 |
0.19 |
0.75 |
0.86 |
| 12 |
B1 |
3084 |
2957 |
108.75 |
94.55 |
0.75 |
0.86 |
| 13 |
B1 |
1487 |
1426 |
12.78 |
0.04 |
0.75 |
0.86 |
| 14 |
B1 |
1185 |
1136 |
7.29 |
0.04 |
0.75 |
0.86 |
| 15 |
B1 |
260 |
249 |
5.14 |
0.00 |
0.75 |
0.86 |
| 16 |
B2 |
3181 |
3051 |
24.93 |
59.53 |
0.75 |
0.86 |
| 17 |
B2 |
3013 |
2890 |
55.29 |
0.61 |
0.75 |
0.86 |
| 18 |
B2 |
1488 |
1427 |
10.16 |
0.98 |
0.75 |
0.86 |
| 19 |
B2 |
1439 |
1380 |
2.68 |
1.34 |
0.75 |
0.86 |
| 20 |
B2 |
1189 |
1141 |
98.01 |
0.67 |
0.75 |
0.86 |
| 21 |
B2 |
1112 |
1066 |
35.62 |
1.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17572.2 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 16851.7 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.