Vibrational Frequencies calculated at MP2/daug-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 |
3176 |
3176 |
21.15 |
88.45 |
0.35 |
0.52 |
| 2 |
A1 |
3017 |
3017 |
59.83 |
334.39 |
0.01 |
0.03 |
| 3 |
A1 |
1504 |
1504 |
2.57 |
5.48 |
0.74 |
0.85 |
| 4 |
A1 |
1467 |
1467 |
0.00 |
2.38 |
0.75 |
0.86 |
| 5 |
A1 |
1258 |
1258 |
6.59 |
0.50 |
0.56 |
0.72 |
| 6 |
A1 |
940 |
940 |
34.84 |
9.99 |
0.22 |
0.36 |
| 7 |
A1 |
414 |
414 |
2.31 |
0.97 |
0.13 |
0.23 |
| 8 |
A2 |
3087 |
3087 |
0.00 |
14.72 |
0.75 |
0.86 |
| 9 |
A2 |
1472 |
1472 |
0.00 |
11.29 |
0.75 |
0.86 |
| 10 |
A2 |
1155 |
1155 |
0.00 |
1.62 |
0.75 |
0.86 |
| 11 |
A2 |
195 |
195 |
0.00 |
0.15 |
0.75 |
0.86 |
| 12 |
B1 |
3080 |
3080 |
110.45 |
94.82 |
0.75 |
0.86 |
| 13 |
B1 |
1487 |
1487 |
12.45 |
0.04 |
0.75 |
0.86 |
| 14 |
B1 |
1184 |
1184 |
7.55 |
0.04 |
0.75 |
0.86 |
| 15 |
B1 |
255 |
255 |
5.11 |
0.00 |
0.75 |
0.86 |
| 16 |
B2 |
3175 |
3175 |
25.34 |
60.74 |
0.75 |
0.86 |
| 17 |
B2 |
3010 |
3010 |
56.48 |
0.62 |
0.75 |
0.86 |
| 18 |
B2 |
1488 |
1488 |
10.56 |
1.09 |
0.75 |
0.86 |
| 19 |
B2 |
1434 |
1434 |
2.43 |
1.36 |
0.75 |
0.86 |
| 20 |
B2 |
1189 |
1189 |
99.02 |
0.62 |
0.75 |
0.86 |
| 21 |
B2 |
1110 |
1110 |
36.04 |
1.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17548.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17548.4 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.