Vibrational Frequencies calculated at SVWN/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' |
3466 |
3403 |
13.20 |
|
|
|
2 |
A' |
3442 |
3380 |
118.23 |
|
|
|
3 |
A' |
2273 |
2232 |
91.47 |
|
|
|
4 |
A' |
1628 |
1598 |
56.53 |
|
|
|
5 |
A' |
1157 |
1136 |
12.17 |
|
|
|
6 |
A' |
682 |
670 |
121.04 |
|
|
|
7 |
A' |
534 |
524 |
7.82 |
|
|
|
8 |
A' |
425 |
417 |
398.89 |
|
|
|
9 |
A" |
3556 |
3492 |
44.56 |
|
|
|
10 |
A" |
1145 |
1124 |
11.72 |
|
|
|
11 |
A" |
840 |
825 |
26.34 |
|
|
|
12 |
A" |
466 |
458 |
24.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9806.8 cm
-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 9629.3 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.057 |
|
|
|
2 |
C |
0.127 |
|
|
|
3 |
N |
-0.961 |
|
|
|
4 |
H |
0.238 |
|
|
|
5 |
H |
0.326 |
|
|
|
6 |
H |
0.326 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
-2.254 |
0.000 |
2.254 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.176 |
0.001 |
0.000 |
y |
0.001 |
-10.675 |
0.000 |
z |
0.000 |
0.000 |
-16.326 |
|
Traceless |
| x | y | z |
x |
-6.675 |
0.001 |
0.000 |
y |
0.001 |
7.576 |
0.000 |
z |
0.000 |
0.000 |
-0.900 |
|
Polar |
3z2-r2 | -1.801 |
x2-y2 | -9.501 |
xy | 0.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.031 |
0.001 |
0.000 |
y |
0.001 |
6.156 |
0.000 |
z |
0.000 |
0.000 |
1.757 |
<r2> (average value of r
2) Å
2
<r2> |
44.025 |
(<r2>)1/2 |
6.635 |