Vibrational Frequencies calculated at LSDA/6-311+G(3df,2p)
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' |
3079 |
3079 |
6.40 |
|
|
|
2 |
A' |
3068 |
3068 |
2.42 |
|
|
|
3 |
A' |
2061 |
2061 |
267.01 |
|
|
|
4 |
A' |
1426 |
1426 |
6.76 |
|
|
|
5 |
A' |
1226 |
1226 |
6.03 |
|
|
|
6 |
A' |
843 |
843 |
328.22 |
|
|
|
7 |
A' |
651 |
651 |
83.43 |
|
|
|
8 |
A' |
494 |
494 |
39.77 |
|
|
|
9 |
A" |
3182 |
3182 |
0.41 |
|
|
|
10 |
A" |
1082 |
1082 |
3.55 |
|
|
|
11 |
A" |
915 |
915 |
12.93 |
|
|
|
12 |
A" |
375 |
375 |
4.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9200.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9200.7 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 LSDA/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.070 |
|
|
|
2 |
N |
-0.489 |
|
|
|
3 |
C |
0.004 |
|
|
|
4 |
H |
0.181 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.263 |
-0.794 |
0.000 |
1.491 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.608 |
2.625 |
0.000 |
y |
2.625 |
-16.789 |
0.000 |
z |
0.000 |
0.000 |
-17.435 |
|
Traceless |
| x | y | z |
x |
-3.496 |
2.625 |
0.000 |
y |
2.625 |
2.233 |
0.000 |
z |
0.000 |
0.000 |
1.264 |
|
Polar |
3z2-r2 | 2.527 |
x2-y2 | -3.819 |
xy | 2.625 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.091 |
-0.805 |
0.000 |
y |
-0.805 |
10.133 |
0.000 |
z |
0.000 |
0.000 |
3.786 |
<r2> (average value of r
2) Å
2
<r2> |
42.015 |
(<r2>)1/2 |
6.482 |