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 |
3817 |
3468 |
3.88 |
|
|
|
2 |
A |
3728 |
3387 |
0.51 |
|
|
|
3 |
A |
1830 |
1663 |
12.33 |
|
|
|
4 |
A |
1438 |
1306 |
5.42 |
|
|
|
5 |
A |
1214 |
1103 |
6.02 |
|
|
|
6 |
A |
931 |
845 |
83.88 |
|
|
|
7 |
A |
470 |
427 |
42.56 |
|
|
|
8 |
B |
3823 |
3474 |
7.60 |
|
|
|
9 |
B |
3718 |
3378 |
4.09 |
|
|
|
10 |
B |
1814 |
1648 |
16.57 |
|
|
|
11 |
B |
1405 |
1276 |
7.47 |
|
|
|
12 |
B |
1051 |
955 |
153.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12619.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 11465.6 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 |
-0.311 |
|
|
|
2 |
N |
-0.311 |
|
|
|
3 |
H |
0.145 |
|
|
|
4 |
H |
0.145 |
|
|
|
5 |
H |
0.166 |
|
|
|
6 |
H |
0.166 |
|
|
|
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 |
1.976 |
1.976 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.464 |
2.605 |
0.000 |
y |
2.605 |
-12.878 |
0.000 |
z |
0.000 |
0.000 |
-13.062 |
|
Traceless |
| x | y | z |
x |
0.506 |
2.605 |
0.000 |
y |
2.605 |
-0.115 |
0.000 |
z |
0.000 |
0.000 |
-0.391 |
|
Polar |
3z2-r2 | -0.782 |
x2-y2 | 0.415 |
xy | 2.605 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.708 |
0.099 |
0.000 |
y |
0.099 |
3.267 |
0.000 |
z |
0.000 |
0.000 |
2.720 |
<r2> (average value of r
2) Å
2
<r2> |
22.795 |
(<r2>)1/2 |
4.774 |