Vibrational Frequencies calculated at LSDA/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' |
3394 |
3333 |
78.67 |
|
|
|
2 |
A' |
2311 |
2270 |
58.21 |
|
|
|
3 |
A' |
1189 |
1167 |
71.15 |
|
|
|
4 |
A' |
1042 |
1023 |
134.66 |
|
|
|
5 |
A' |
455 |
447 |
22.07 |
|
|
|
6 |
A" |
484 |
475 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4437.2 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 4357.3 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 LSDA/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.368 |
|
|
|
2 |
C |
0.486 |
|
|
|
3 |
O |
-0.538 |
|
|
|
4 |
H |
0.420 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.707 |
-3.623 |
0.000 |
4.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.120 |
-3.530 |
0.000 |
y |
-3.530 |
-17.610 |
0.000 |
z |
0.000 |
0.000 |
-16.384 |
|
Traceless |
| x | y | z |
x |
1.877 |
-3.530 |
0.000 |
y |
-3.530 |
-1.858 |
0.000 |
z |
0.000 |
0.000 |
-0.019 |
|
Polar |
3z2-r2 | -0.038 |
x2-y2 | 2.490 |
xy | -3.530 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.378 |
-0.097 |
0.000 |
y |
-0.097 |
3.966 |
0.000 |
z |
0.000 |
0.000 |
1.018 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |