Vibrational Frequencies calculated at SVWN/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 |
A |
3492 |
3435 |
0.33 |
|
|
|
2 |
A |
3367 |
3312 |
5.29 |
|
|
|
3 |
A |
1637 |
1610 |
8.61 |
|
|
|
4 |
A |
1295 |
1274 |
0.76 |
|
|
|
5 |
A |
1164 |
1145 |
3.63 |
|
|
|
6 |
A |
732 |
720 |
106.58 |
|
|
|
7 |
A |
495 |
487 |
38.74 |
|
|
|
8 |
B |
3497 |
3440 |
0.32 |
|
|
|
9 |
B |
3363 |
3308 |
39.89 |
|
|
|
10 |
B |
1624 |
1598 |
9.85 |
|
|
|
11 |
B |
1258 |
1238 |
2.89 |
|
|
|
12 |
B |
910 |
895 |
181.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11417.3 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 11231.2 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.533 |
|
|
|
2 |
N |
-0.533 |
|
|
|
3 |
H |
0.252 |
|
|
|
4 |
H |
0.252 |
|
|
|
5 |
H |
0.281 |
|
|
|
6 |
H |
0.281 |
|
|
|
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 |
2.076 |
2.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.123 |
2.653 |
0.000 |
y |
2.653 |
-12.447 |
0.000 |
z |
0.000 |
0.000 |
-12.858 |
|
Traceless |
| x | y | z |
x |
0.529 |
2.653 |
0.000 |
y |
2.653 |
0.044 |
0.000 |
z |
0.000 |
0.000 |
-0.573 |
|
Polar |
3z2-r2 | -1.146 |
x2-y2 | 0.324 |
xy | 2.653 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.092 |
0.296 |
0.000 |
y |
0.296 |
2.852 |
0.000 |
z |
0.000 |
0.000 |
2.062 |
<r2> (average value of r
2) Å
2
<r2> |
22.839 |
(<r2>)1/2 |
4.779 |