Vibrational Frequencies calculated at HF/6-311G**
| 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 |
4170 |
3788 |
38.97 |
|
|
|
| 2 |
A |
3806 |
3458 |
2.28 |
|
|
|
| 3 |
A |
3725 |
3384 |
0.86 |
|
|
|
| 4 |
A |
3267 |
2968 |
48.69 |
|
|
|
| 5 |
A |
3185 |
2894 |
82.46 |
|
|
|
| 6 |
A |
1809 |
1644 |
35.61 |
|
|
|
| 7 |
A |
1643 |
1493 |
0.32 |
|
|
|
| 8 |
A |
1560 |
1417 |
60.86 |
|
|
|
| 9 |
A |
1509 |
1371 |
0.13 |
|
|
|
| 10 |
A |
1492 |
1355 |
10.52 |
|
|
|
| 11 |
A |
1255 |
1140 |
48.08 |
|
|
|
| 12 |
A |
1188 |
1079 |
74.19 |
|
|
|
| 13 |
A |
1143 |
1038 |
221.39 |
|
|
|
| 14 |
A |
988 |
898 |
3.09 |
|
|
|
| 15 |
A |
919 |
835 |
147.43 |
|
|
|
| 16 |
A |
521 |
473 |
52.94 |
|
|
|
| 17 |
A |
418 |
379 |
110.32 |
|
|
|
| 18 |
A |
314 |
285 |
83.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16454.9 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14949.3 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.509 |
|
|
|
| 2 |
C |
0.224 |
|
|
|
| 3 |
O |
-0.473 |
|
|
|
| 4 |
H |
0.189 |
|
|
|
| 5 |
H |
0.176 |
|
|
|
| 6 |
H |
0.075 |
|
|
|
| 7 |
H |
0.090 |
|
|
|
| 8 |
H |
0.227 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.302 |
-1.125 |
1.333 |
1.771 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.660 |
-1.459 |
-2.091 |
| y |
-1.459 |
-16.853 |
-1.453 |
| z |
-2.091 |
-1.453 |
-16.492 |
|
| Traceless |
| | x | y | z |
| x |
-6.987 |
-1.459 |
-2.091 |
| y |
-1.459 |
3.223 |
-1.453 |
| z |
-2.091 |
-1.453 |
3.764 |
|
| Polar |
| 3z2-r2 | 7.527 |
| x2-y2 | -6.807 |
| xy | -1.459 |
| xz | -2.091 |
| yz | -1.453 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.289 |
-0.086 |
-0.070 |
| y |
-0.086 |
3.235 |
-0.148 |
| z |
-0.070 |
-0.148 |
3.259 |
<r2> (average value of r
2) Å
2
| <r2> |
48.740 |
| (<r2>)1/2 |
6.981 |