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' |
3806 |
3643 |
77.20 |
|
|
|
| 2 |
A' |
1814 |
1736 |
147.31 |
|
|
|
| 3 |
A' |
1329 |
1272 |
211.04 |
|
|
|
| 4 |
A' |
912 |
873 |
188.14 |
|
|
|
| 5 |
A' |
661 |
632 |
54.25 |
|
|
|
| 6 |
A" |
614 |
587 |
123.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4567.5 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 4372.0 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 B1B95/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.387 |
|
|
|
| 2 |
O |
-0.333 |
|
|
|
| 3 |
N |
-0.025 |
|
|
|
| 4 |
O |
-0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.319 |
0.614 |
0.000 |
2.399 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.019 |
0.679 |
0.000 |
| y |
0.679 |
-18.129 |
0.000 |
| z |
0.000 |
0.000 |
-15.740 |
|
| Traceless |
| | x | y | z |
| x |
3.916 |
0.679 |
0.000 |
| y |
0.679 |
-3.750 |
0.000 |
| z |
0.000 |
0.000 |
-0.166 |
|
| Polar |
| 3z2-r2 | -0.333 |
| x2-y2 | 5.111 |
| xy | 0.679 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.872 |
-0.394 |
0.000 |
| y |
-0.394 |
1.912 |
0.000 |
| z |
0.000 |
0.000 |
1.121 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |