Vibrational Frequencies calculated at B1B95/STO-3G
| 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' |
2994 |
2644 |
124.78 |
61.67 |
0.32 |
0.49 |
| 2 |
A' |
1674 |
1479 |
10.20 |
4.77 |
0.41 |
0.58 |
| 3 |
A' |
1590 |
1404 |
14.90 |
10.86 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 3129.2 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 2763.0 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.129 |
|
|
|
| 2 |
N |
-0.073 |
|
|
|
| 3 |
O |
-0.056 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.252 |
0.242 |
0.000 |
1.275 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-9.707 |
-1.144 |
0.000 |
| y |
-1.144 |
-10.958 |
0.000 |
| z |
0.000 |
0.000 |
-9.277 |
|
| Traceless |
| | x | y | z |
| x |
0.411 |
-1.144 |
0.000 |
| y |
-1.144 |
-1.467 |
0.000 |
| z |
0.000 |
0.000 |
1.056 |
|
| Polar |
| 3z2-r2 | 2.112 |
| x2-y2 | 1.252 |
| xy | -1.144 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.755 |
-0.392 |
0.000 |
| y |
-0.392 |
1.269 |
0.000 |
| z |
0.000 |
0.000 |
0.376 |
<r2> (average value of r
2) Å
2
| <r2> |
14.312 |
| (<r2>)1/2 |
3.783 |