Vibrational Frequencies calculated at MP2/CEP-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3546 |
3427 |
1.04 |
96.17 |
0.13 |
0.24 |
| 2 |
A' |
3106 |
3001 |
78.61 |
85.36 |
0.36 |
0.53 |
| 3 |
A' |
2991 |
2890 |
125.55 |
155.23 |
0.09 |
0.16 |
| 4 |
A' |
1714 |
1656 |
30.03 |
10.29 |
0.71 |
0.83 |
| 5 |
A' |
1522 |
1471 |
8.39 |
22.54 |
0.74 |
0.85 |
| 6 |
A' |
1485 |
1435 |
1.87 |
7.64 |
0.71 |
0.83 |
| 7 |
A' |
1161 |
1122 |
11.26 |
9.86 |
0.57 |
0.73 |
| 8 |
A' |
1059 |
1023 |
10.34 |
16.68 |
0.36 |
0.53 |
| 9 |
A' |
704 |
680 |
311.05 |
6.70 |
0.16 |
0.28 |
| 10 |
A" |
3676 |
3553 |
0.00 |
49.04 |
0.75 |
0.86 |
| 11 |
A" |
3158 |
3051 |
63.68 |
70.02 |
0.75 |
0.86 |
| 12 |
A" |
1545 |
1493 |
3.18 |
22.64 |
0.75 |
0.86 |
| 13 |
A" |
1347 |
1302 |
0.05 |
8.98 |
0.75 |
0.86 |
| 14 |
A" |
960 |
927 |
0.21 |
0.87 |
0.75 |
0.86 |
| 15 |
A" |
303 |
293 |
55.54 |
3.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14138.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13661.8 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.