Vibrational Frequencies calculated at MP2/3-21G
| 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' |
3442 |
3286 |
2.10 |
94.54 |
0.13 |
0.22 |
| 2 |
A' |
3123 |
2981 |
35.29 |
72.80 |
0.26 |
0.41 |
| 3 |
A' |
3013 |
2876 |
80.21 |
102.40 |
0.20 |
0.34 |
| 4 |
A' |
1767 |
1686 |
15.87 |
12.74 |
0.66 |
0.80 |
| 5 |
A' |
1604 |
1531 |
9.41 |
27.95 |
0.72 |
0.84 |
| 6 |
A' |
1531 |
1462 |
1.66 |
10.69 |
0.62 |
0.76 |
| 7 |
A' |
1205 |
1151 |
7.65 |
7.05 |
0.50 |
0.67 |
| 8 |
A' |
1042 |
994 |
6.33 |
9.31 |
0.49 |
0.66 |
| 9 |
A' |
794 |
758 |
207.19 |
7.89 |
0.31 |
0.47 |
| 10 |
A" |
3542 |
3381 |
1.06 |
57.61 |
0.75 |
0.86 |
| 11 |
A" |
3166 |
3022 |
29.58 |
60.41 |
0.75 |
0.86 |
| 12 |
A" |
1628 |
1554 |
1.12 |
25.82 |
0.75 |
0.86 |
| 13 |
A" |
1399 |
1335 |
0.34 |
7.38 |
0.75 |
0.86 |
| 14 |
A" |
1004 |
959 |
0.01 |
1.14 |
0.75 |
0.86 |
| 15 |
A" |
338 |
322 |
53.74 |
3.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14299.6 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 13649.0 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.