Vibrational Frequencies calculated at B3LYP/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 |
3816 |
3689 |
13.33 |
|
|
|
| 2 |
A |
3577 |
3458 |
0.76 |
|
|
|
| 3 |
A |
3496 |
3380 |
0.43 |
|
|
|
| 4 |
A |
3100 |
2997 |
33.46 |
|
|
|
| 5 |
A |
3015 |
2915 |
67.95 |
|
|
|
| 6 |
A |
1672 |
1617 |
27.55 |
|
|
|
| 7 |
A |
1506 |
1456 |
0.05 |
|
|
|
| 8 |
A |
1430 |
1383 |
37.27 |
|
|
|
| 9 |
A |
1389 |
1343 |
1.25 |
|
|
|
| 10 |
A |
1375 |
1329 |
4.35 |
|
|
|
| 11 |
A |
1167 |
1129 |
26.08 |
|
|
|
| 12 |
A |
1096 |
1060 |
29.69 |
|
|
|
| 13 |
A |
995 |
962 |
241.63 |
|
|
|
| 14 |
A |
917 |
887 |
2.58 |
|
|
|
| 15 |
A |
820 |
793 |
161.14 |
|
|
|
| 16 |
A |
478 |
462 |
51.96 |
|
|
|
| 17 |
A |
420 |
406 |
103.39 |
|
|
|
| 18 |
A |
305 |
295 |
68.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15287.5 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 14779.9 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 B3LYP/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.452 |
|
|
|
| 2 |
C |
0.052 |
|
|
|
| 3 |
O |
-0.397 |
|
|
|
| 4 |
H |
0.190 |
|
|
|
| 5 |
H |
0.180 |
|
|
|
| 6 |
H |
0.100 |
|
|
|
| 7 |
H |
0.115 |
|
|
|
| 8 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.382 |
-1.120 |
1.274 |
1.738 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.524 |
-1.424 |
-1.895 |
| y |
-1.424 |
-17.179 |
-1.363 |
| z |
-1.895 |
-1.363 |
-16.719 |
|
| Traceless |
| | x | y | z |
| x |
-6.576 |
-1.424 |
-1.895 |
| y |
-1.424 |
2.943 |
-1.363 |
| z |
-1.895 |
-1.363 |
3.633 |
|
| Polar |
| 3z2-r2 | 7.266 |
| x2-y2 | -6.346 |
| xy | -1.424 |
| xz | -1.895 |
| yz | -1.363 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.854 |
-0.076 |
-0.110 |
| y |
-0.076 |
3.574 |
-0.166 |
| z |
-0.110 |
-0.166 |
3.546 |
<r2> (average value of r
2) Å
2
| <r2> |
49.847 |
| (<r2>)1/2 |
7.060 |