Vibrational Frequencies calculated at B1B95/CEP-31G*
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' |
3860 |
3695 |
34.17 |
|
|
|
2 |
A' |
3480 |
3331 |
2.17 |
|
|
|
3 |
A' |
1693 |
1621 |
16.92 |
|
|
|
4 |
A' |
1418 |
1357 |
24.69 |
|
|
|
5 |
A' |
1161 |
1112 |
137.93 |
|
|
|
6 |
A' |
996 |
953 |
14.69 |
|
|
|
7 |
A" |
3579 |
3426 |
0.02 |
|
|
|
8 |
A" |
1343 |
1286 |
0.02 |
|
|
|
9 |
A" |
458 |
439 |
214.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8994.4 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 8609.5 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 B1B95/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.452 |
|
|
|
2 |
O |
-0.477 |
|
|
|
3 |
H |
0.386 |
|
|
|
4 |
H |
0.271 |
|
|
|
5 |
H |
0.271 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.182 |
0.586 |
0.000 |
0.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.907 |
-4.115 |
0.000 |
y |
-4.115 |
-12.575 |
0.000 |
z |
0.000 |
0.000 |
-11.397 |
|
Traceless |
| x | y | z |
x |
1.079 |
-4.115 |
0.000 |
y |
-4.115 |
-1.423 |
0.000 |
z |
0.000 |
0.000 |
0.344 |
|
Polar |
3z2-r2 | 0.689 |
x2-y2 | 1.668 |
xy | -4.115 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.675 |
-0.416 |
0.000 |
y |
-0.416 |
2.303 |
0.000 |
z |
0.000 |
0.000 |
1.671 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |