Vibrational Frequencies calculated at LSDA/6-311G*
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' |
3260 |
3207 |
1.08 |
|
|
|
2 |
A' |
3201 |
3148 |
37.11 |
|
|
|
3 |
A' |
1770 |
1741 |
3.43 |
|
|
|
4 |
A' |
1347 |
1325 |
14.73 |
|
|
|
5 |
A' |
1066 |
1048 |
2.50 |
|
|
|
6 |
A' |
865 |
851 |
32.36 |
|
|
|
7 |
A' |
505 |
497 |
87.80 |
|
|
|
8 |
A" |
3197 |
3145 |
12.55 |
|
|
|
9 |
A" |
1154 |
1135 |
43.03 |
|
|
|
10 |
A" |
910 |
895 |
16.13 |
|
|
|
11 |
A" |
701 |
690 |
8.13 |
|
|
|
12 |
A" |
492 |
484 |
9.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9233.5 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 9083.0 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.475 |
|
|
|
2 |
C |
-0.150 |
|
|
|
3 |
C |
-0.150 |
|
|
|
4 |
H |
0.306 |
|
|
|
5 |
H |
0.234 |
|
|
|
6 |
H |
0.234 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.215 |
-1.611 |
0.000 |
2.018 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.585 |
2.504 |
0.000 |
y |
2.504 |
-19.544 |
0.000 |
z |
0.000 |
0.000 |
-14.115 |
|
Traceless |
| x | y | z |
x |
-1.755 |
2.504 |
0.000 |
y |
2.504 |
-3.195 |
0.000 |
z |
0.000 |
0.000 |
4.950 |
|
Polar |
3z2-r2 | 9.900 |
x2-y2 | 0.959 |
xy | 2.504 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.604 |
0.405 |
0.000 |
y |
0.405 |
3.847 |
0.000 |
z |
0.000 |
0.000 |
4.672 |
<r2> (average value of r
2) Å
2
<r2> |
33.377 |
(<r2>)1/2 |
5.777 |