Vibrational Frequencies calculated at HF/3-21G*
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' |
3297 |
2976 |
0.03 |
|
|
|
2 |
A' |
3149 |
2842 |
46.83 |
|
|
|
3 |
A' |
2027 |
1829 |
142.96 |
|
|
|
4 |
A' |
1665 |
1503 |
0.32 |
|
|
|
5 |
A' |
1272 |
1148 |
1.54 |
|
|
|
6 |
A' |
1042 |
941 |
107.76 |
|
|
|
7 |
A' |
1033 |
932 |
427.33 |
|
|
|
8 |
A' |
522 |
471 |
36.12 |
|
|
|
9 |
A" |
3394 |
3063 |
16.90 |
|
|
|
10 |
A" |
1298 |
1171 |
12.05 |
|
|
|
11 |
A" |
1081 |
975 |
7.83 |
|
|
|
12 |
A" |
337 |
304 |
10.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10057.3 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9077.7 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.092 |
|
|
|
2 |
N |
-0.661 |
|
|
|
3 |
C |
0.079 |
|
|
|
4 |
H |
0.233 |
|
|
|
5 |
H |
0.233 |
|
|
|
6 |
H |
0.208 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.668 |
-1.696 |
0.000 |
2.379 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.013 |
3.361 |
0.000 |
y |
3.361 |
-17.466 |
0.000 |
z |
0.000 |
0.000 |
-17.323 |
|
Traceless |
| x | y | z |
x |
-2.618 |
3.361 |
0.000 |
y |
3.361 |
1.202 |
0.000 |
z |
0.000 |
0.000 |
1.417 |
|
Polar |
3z2-r2 | 2.834 |
x2-y2 | -2.547 |
xy | 3.361 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.769 |
0.237 |
0.000 |
y |
0.237 |
8.467 |
0.000 |
z |
0.000 |
0.000 |
2.338 |
<r2> (average value of r
2) Å
2
<r2> |
41.847 |
(<r2>)1/2 |
6.469 |