Vibrational Frequencies calculated at HF/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3327 |
2989 |
3.44 |
|
|
|
| 2 |
A1 |
3211 |
2885 |
22.88 |
|
|
|
| 3 |
A1 |
1941 |
1744 |
10.35 |
|
|
|
| 4 |
A1 |
1630 |
1465 |
0.54 |
|
|
|
| 5 |
A1 |
1576 |
1416 |
6.95 |
|
|
|
| 6 |
A1 |
1222 |
1098 |
2.19 |
|
|
|
| 7 |
A1 |
984 |
884 |
5.32 |
|
|
|
| 8 |
A1 |
396 |
356 |
0.36 |
|
|
|
| 9 |
A2 |
3270 |
2938 |
0.00 |
|
|
|
| 10 |
A2 |
1640 |
1474 |
0.00 |
|
|
|
| 11 |
A2 |
1223 |
1098 |
0.00 |
|
|
|
| 12 |
A2 |
518 |
465 |
0.00 |
|
|
|
| 13 |
A2 |
6 |
5 |
0.00 |
|
|
|
| 14 |
B1 |
3274 |
2942 |
57.30 |
|
|
|
| 15 |
B1 |
1663 |
1494 |
18.52 |
|
|
|
| 16 |
B1 |
1076 |
967 |
6.18 |
|
|
|
| 17 |
B1 |
217 |
195 |
0.68 |
|
|
|
| 18 |
B2 |
3325 |
2987 |
56.17 |
|
|
|
| 19 |
B2 |
3204 |
2879 |
6.68 |
|
|
|
| 20 |
B2 |
1617 |
1453 |
6.56 |
|
|
|
| 21 |
B2 |
1555 |
1397 |
11.22 |
|
|
|
| 22 |
B2 |
1304 |
1172 |
34.74 |
|
|
|
| 23 |
B2 |
1096 |
984 |
2.60 |
|
|
|
| 24 |
B2 |
684 |
614 |
1.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19978.9 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 17951.0 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.197 |
|
|
|
| 2 |
N |
-0.197 |
|
|
|
| 3 |
C |
-0.367 |
|
|
|
| 4 |
C |
-0.367 |
|
|
|
| 5 |
H |
0.203 |
|
|
|
| 6 |
H |
0.203 |
|
|
|
| 7 |
H |
0.181 |
|
|
|
| 8 |
H |
0.181 |
|
|
|
| 9 |
H |
0.181 |
|
|
|
| 10 |
H |
0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
3.399 |
3.399 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.660 |
0.000 |
0.000 |
| y |
0.000 |
-23.411 |
0.000 |
| z |
0.000 |
0.000 |
-29.180 |
|
| Traceless |
| | x | y | z |
| x |
1.636 |
0.000 |
0.000 |
| y |
0.000 |
3.509 |
0.000 |
| z |
0.000 |
0.000 |
-5.145 |
|
| Polar |
| 3z2-r2 | -10.290 |
| x2-y2 | -1.248 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.807 |
0.000 |
0.000 |
| y |
0.000 |
6.628 |
0.000 |
| z |
0.000 |
0.000 |
4.302 |
<r2> (average value of r
2) Å
2
| <r2> |
79.075 |
| (<r2>)1/2 |
8.892 |