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' |
3726 |
3670 |
52.36 |
|
|
|
2 |
A' |
3368 |
3317 |
2.35 |
|
|
|
3 |
A' |
1615 |
1591 |
22.91 |
|
|
|
4 |
A' |
1343 |
1323 |
28.26 |
|
|
|
5 |
A' |
1096 |
1079 |
139.35 |
|
|
|
6 |
A' |
941 |
927 |
30.24 |
|
|
|
7 |
A" |
3464 |
3412 |
3.91 |
|
|
|
8 |
A" |
1291 |
1271 |
0.06 |
|
|
|
9 |
A" |
468 |
461 |
208.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8655.4 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 8525.6 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 |
-0.662 |
|
|
|
2 |
O |
-0.364 |
|
|
|
3 |
H |
0.376 |
|
|
|
4 |
H |
0.325 |
|
|
|
5 |
H |
0.325 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.129 |
0.593 |
0.000 |
0.607 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.670 |
-4.266 |
0.000 |
y |
-4.266 |
-13.190 |
0.000 |
z |
0.000 |
0.000 |
-11.953 |
|
Traceless |
| x | y | z |
x |
0.901 |
-4.266 |
0.000 |
y |
-4.266 |
-1.378 |
0.000 |
z |
0.000 |
0.000 |
0.477 |
|
Polar |
3z2-r2 | 0.954 |
x2-y2 | 1.520 |
xy | -4.266 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.273 |
-0.222 |
0.000 |
y |
-0.222 |
2.676 |
0.000 |
z |
0.000 |
0.000 |
2.171 |
<r2> (average value of r
2) Å
2
<r2> |
20.873 |
(<r2>)1/2 |
4.569 |