Vibrational Frequencies calculated at B1B95/6-31G
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 |
3702 |
3531 |
0.05 |
|
|
|
2 |
A |
3554 |
3390 |
2.06 |
|
|
|
3 |
A |
1741 |
1660 |
5.80 |
|
|
|
4 |
A |
1297 |
1237 |
0.29 |
|
|
|
5 |
A |
1202 |
1146 |
4.47 |
|
|
|
6 |
A |
688 |
656 |
41.17 |
|
|
|
7 |
A |
426 |
406 |
298.74 |
|
|
|
8 |
B |
3704 |
3533 |
0.65 |
|
|
|
9 |
B |
3566 |
3401 |
19.45 |
|
|
|
10 |
B |
1734 |
1654 |
9.35 |
|
|
|
11 |
B |
1284 |
1225 |
6.29 |
|
|
|
12 |
B |
519 |
495 |
368.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11708.8 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 11166.7 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.606 |
|
|
|
2 |
N |
-0.606 |
|
|
|
3 |
H |
0.292 |
|
|
|
4 |
H |
0.292 |
|
|
|
5 |
H |
0.314 |
|
|
|
6 |
H |
0.314 |
|
|
|
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 |
1.614 |
1.614 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.509 |
2.136 |
0.000 |
y |
2.136 |
-10.991 |
0.000 |
z |
0.000 |
0.000 |
-12.757 |
|
Traceless |
| x | y | z |
x |
-0.635 |
2.136 |
0.000 |
y |
2.136 |
1.642 |
0.000 |
z |
0.000 |
0.000 |
-1.007 |
|
Polar |
3z2-r2 | -2.014 |
x2-y2 | -1.518 |
xy | 2.136 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.592 |
0.183 |
0.000 |
y |
0.183 |
2.724 |
0.000 |
z |
0.000 |
0.000 |
1.611 |
<r2> (average value of r
2) Å
2
<r2> |
22.761 |
(<r2>)1/2 |
4.771 |