Vibrational Frequencies calculated at MP2/daug-cc-pVTZ
| 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 |
3179 |
3179 |
16.73 |
86.62 |
0.34 |
0.51 |
| 2 |
A1 |
3023 |
3023 |
55.84 |
325.40 |
0.01 |
0.03 |
| 3 |
A1 |
1533 |
1533 |
3.13 |
5.82 |
0.74 |
0.85 |
| 4 |
A1 |
1497 |
1497 |
0.02 |
1.55 |
0.75 |
0.86 |
| 5 |
A1 |
1275 |
1275 |
6.35 |
0.47 |
0.59 |
0.75 |
| 6 |
A1 |
957 |
957 |
35.68 |
9.37 |
0.23 |
0.37 |
| 7 |
A1 |
417 |
417 |
2.40 |
0.88 |
0.13 |
0.24 |
| 8 |
A2 |
3089 |
3089 |
0.00 |
13.92 |
0.75 |
0.86 |
| 9 |
A2 |
1506 |
1506 |
0.00 |
10.61 |
0.75 |
0.86 |
| 10 |
A2 |
1173 |
1173 |
0.00 |
1.40 |
0.75 |
0.86 |
| 11 |
A2 |
209 |
209 |
0.00 |
0.14 |
0.75 |
0.86 |
| 12 |
B1 |
3081 |
3081 |
98.35 |
90.76 |
0.75 |
0.86 |
| 13 |
B1 |
1516 |
1516 |
14.00 |
0.04 |
0.75 |
0.86 |
| 14 |
B1 |
1202 |
1202 |
7.15 |
0.03 |
0.75 |
0.86 |
| 15 |
B1 |
259 |
259 |
5.02 |
0.00 |
0.75 |
0.86 |
| 16 |
B2 |
3178 |
3178 |
21.96 |
57.45 |
0.75 |
0.86 |
| 17 |
B2 |
3018 |
3018 |
51.32 |
0.67 |
0.75 |
0.86 |
| 18 |
B2 |
1518 |
1518 |
10.58 |
0.99 |
0.75 |
0.86 |
| 19 |
B2 |
1467 |
1467 |
2.50 |
1.16 |
0.75 |
0.86 |
| 20 |
B2 |
1211 |
1211 |
103.89 |
0.72 |
0.75 |
0.86 |
| 21 |
B2 |
1131 |
1131 |
32.02 |
1.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17718.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17718.0 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.