Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
| 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 |
4183 |
3801 |
47.81 |
|
|
|
| 2 |
A |
3820 |
3471 |
6.48 |
|
|
|
| 3 |
A |
3737 |
3396 |
2.89 |
|
|
|
| 4 |
A |
3251 |
2954 |
38.17 |
|
|
|
| 5 |
A |
3180 |
2889 |
65.90 |
|
|
|
| 6 |
A |
1799 |
1634 |
35.89 |
|
|
|
| 7 |
A |
1643 |
1493 |
0.07 |
|
|
|
| 8 |
A |
1551 |
1409 |
47.97 |
|
|
|
| 9 |
A |
1501 |
1364 |
0.07 |
|
|
|
| 10 |
A |
1483 |
1348 |
14.18 |
|
|
|
| 11 |
A |
1243 |
1130 |
56.92 |
|
|
|
| 12 |
A |
1178 |
1070 |
64.95 |
|
|
|
| 13 |
A |
1134 |
1030 |
213.70 |
|
|
|
| 14 |
A |
981 |
891 |
2.46 |
|
|
|
| 15 |
A |
887 |
806 |
144.61 |
|
|
|
| 16 |
A |
520 |
473 |
46.49 |
|
|
|
| 17 |
A |
395 |
359 |
93.09 |
|
|
|
| 18 |
A |
287 |
261 |
85.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16385.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 14888.2 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/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.898 |
|
|
|
| 2 |
C |
0.871 |
|
|
|
| 3 |
O |
-0.695 |
|
|
|
| 4 |
H |
0.174 |
|
|
|
| 5 |
H |
0.169 |
|
|
|
| 6 |
H |
0.098 |
|
|
|
| 7 |
H |
0.102 |
|
|
|
| 8 |
H |
0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.305 |
-1.039 |
1.299 |
1.691 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.768 |
-1.531 |
-2.115 |
| y |
-1.531 |
-17.288 |
-1.505 |
| z |
-2.115 |
-1.505 |
-16.668 |
|
| Traceless |
| | x | y | z |
| x |
-6.790 |
-1.531 |
-2.115 |
| y |
-1.531 |
2.930 |
-1.505 |
| z |
-2.115 |
-1.505 |
3.859 |
|
| Polar |
| 3z2-r2 | 7.719 |
| x2-y2 | -6.480 |
| xy | -1.531 |
| xz | -2.115 |
| yz | -1.505 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.217 |
0.014 |
-0.039 |
| y |
0.014 |
3.876 |
-0.054 |
| z |
-0.039 |
-0.054 |
3.670 |
<r2> (average value of r
2) Å
2
| <r2> |
48.897 |
| (<r2>)1/2 |
6.993 |