Vibrational Frequencies calculated at LSDA/6-31+G**
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' |
3683 |
3628 |
170.87 |
|
|
|
2 |
A' |
2354 |
2318 |
138.20 |
|
|
|
3 |
A' |
1154 |
1136 |
21.15 |
|
|
|
4 |
A' |
1112 |
1095 |
157.01 |
|
|
|
5 |
A' |
439 |
433 |
16.32 |
|
|
|
6 |
A" |
498 |
491 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4619.8 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 4550.5 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.339 |
|
|
|
2 |
C |
0.430 |
|
|
|
3 |
O |
-0.499 |
|
|
|
4 |
H |
0.408 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.662 |
-3.815 |
0.000 |
4.161 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.366 |
-3.217 |
0.000 |
y |
-3.217 |
-18.737 |
0.000 |
z |
0.000 |
0.000 |
-17.157 |
|
Traceless |
| x | y | z |
x |
2.581 |
-3.217 |
0.000 |
y |
-3.217 |
-2.476 |
0.000 |
z |
0.000 |
0.000 |
-0.105 |
|
Polar |
3z2-r2 | -0.210 |
x2-y2 | 3.371 |
xy | -3.217 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.112 |
-0.092 |
0.000 |
y |
-0.092 |
4.922 |
0.000 |
z |
0.000 |
0.000 |
1.976 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |