Vibrational Frequencies calculated at B3PW91/6-31+G**
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' |
3223 |
3094 |
4.55 |
|
|
|
2 |
A' |
3096 |
2973 |
15.69 |
|
|
|
3 |
A' |
2316 |
2223 |
39.46 |
|
|
|
4 |
A' |
1719 |
1650 |
29.75 |
|
|
|
5 |
A' |
1506 |
1446 |
11.52 |
|
|
|
6 |
A' |
1225 |
1176 |
9.05 |
|
|
|
7 |
A' |
972 |
933 |
6.48 |
|
|
|
8 |
A' |
619 |
595 |
3.11 |
|
|
|
9 |
A' |
249 |
239 |
6.21 |
|
|
|
10 |
A" |
1093 |
1049 |
23.37 |
|
|
|
11 |
A" |
776 |
745 |
1.15 |
|
|
|
12 |
A" |
367 |
353 |
7.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8579.8 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8237.4 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.099 |
|
|
|
2 |
N |
-0.205 |
|
|
|
3 |
C |
0.364 |
|
|
|
4 |
N |
-0.412 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.574 |
-4.550 |
0.000 |
4.586 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.931 |
-2.720 |
0.000 |
y |
-2.720 |
-23.852 |
0.000 |
z |
0.000 |
0.000 |
-22.935 |
|
Traceless |
| x | y | z |
x |
-0.537 |
-2.720 |
0.000 |
y |
-2.720 |
-0.420 |
0.000 |
z |
0.000 |
0.000 |
0.957 |
|
Polar |
3z2-r2 | 1.914 |
x2-y2 | -0.079 |
xy | -2.720 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.094 |
0.430 |
0.000 |
y |
0.430 |
8.914 |
0.000 |
z |
0.000 |
0.000 |
2.881 |
<r2> (average value of r
2) Å
2
<r2> |
70.882 |
(<r2>)1/2 |
8.419 |