Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
3520 |
3129 |
5.68 |
32.25 |
0.62 |
0.76 |
| 2 |
A1 |
3311 |
2943 |
8.22 |
67.73 |
0.01 |
0.03 |
| 3 |
A1 |
1731 |
1538 |
0.06 |
26.53 |
0.75 |
0.85 |
| 4 |
A1 |
1662 |
1477 |
0.04 |
5.31 |
0.75 |
0.85 |
| 5 |
A1 |
1367 |
1215 |
0.18 |
3.91 |
0.60 |
0.75 |
| 6 |
A1 |
1026 |
912 |
2.05 |
8.74 |
0.31 |
0.47 |
| 7 |
A1 |
476 |
423 |
0.67 |
0.48 |
0.12 |
0.22 |
| 8 |
A2 |
3468 |
3083 |
0.00 |
5.65 |
0.75 |
0.86 |
| 9 |
A2 |
1706 |
1517 |
0.00 |
31.36 |
0.75 |
0.86 |
| 10 |
A2 |
1221 |
1085 |
0.00 |
4.92 |
0.75 |
0.86 |
| 11 |
A2 |
239 |
212 |
0.00 |
0.02 |
0.75 |
0.86 |
| 12 |
B1 |
3464 |
3079 |
28.29 |
38.17 |
0.75 |
0.86 |
| 13 |
B1 |
1706 |
1516 |
3.60 |
2.60 |
0.75 |
0.86 |
| 14 |
B1 |
1239 |
1102 |
7.91 |
2.89 |
0.75 |
0.86 |
| 15 |
B1 |
280 |
249 |
3.05 |
0.01 |
0.75 |
0.86 |
| 16 |
B2 |
3519 |
3128 |
0.55 |
28.29 |
0.75 |
0.86 |
| 17 |
B2 |
3312 |
2944 |
16.08 |
0.38 |
0.75 |
0.86 |
| 18 |
B2 |
1729 |
1537 |
5.04 |
0.25 |
0.75 |
0.86 |
| 19 |
B2 |
1627 |
1446 |
23.79 |
6.19 |
0.75 |
0.86 |
| 20 |
B2 |
1299 |
1155 |
14.12 |
1.97 |
0.75 |
0.86 |
| 21 |
B2 |
1200 |
1067 |
0.04 |
2.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 19550.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 17378.1 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.