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III.D.1.a. |
All results from a given calculation for NO2 (Nitrogen dioxide)
using model chemistry: mPW1PW91/STO-3G
States and conformations
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 2A1 |
Energy calculated at mPW1PW91/STO-3G
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
hartrees | |
---|---|
Energy at 0K | -202.255411 |
Energy at 298.15K | |
HF Energy | -202.255411 |
Nuclear repulsion energy | 60.486108 |
Vibrational Frequencies calculated at mPW1PW91/STO-3G
Unscaled Zero Point Vibrational Energy (zpe) 1755.2 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 1542.6 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.
Mode Number | Symmetry | Frequency (cm-1) | Scaled Frequency (cm-1) | IR Intensities (km mol-1) |
---|---|---|---|---|
1 | A1 | 1315 | 1156 | 0.60 |
2 | A1 | 637 | 560 | 2.10 |
3 | B2 | 1558 | 1370 | 7.08 |
Unscaled Zero Point Vibrational Energy (zpe) 1755.2 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 1542.6 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.
Rotational Constants (cm-1)
from geometry optimized at mPW1PW91/STO-3G
See section I.F.4 to change rotational constant units
A | B | C |
---|---|---|
5.59617 | 0.38887 | 0.36360 |
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G
More geometry information
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.387 |
O2 | 0.000 | 1.164 | -0.169 |
O3 | 0.000 | -1.164 | -0.169 |
Atom - Atom Distances (Å)
N1 | O2 | O3 | |
---|---|---|---|
N1 | 1.2901 | 1.2901 | O2 | 1.2901 | 2.3282 | O3 | 1.2901 | 2.3282 |

More geometry information
Calculated Bond Angles
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | N1 | O3 | 128.929 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.088 | |||
2 | O | -0.044 | |||
3 | O | -0.044 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.104 | 0.104 | |
CHELPG | ||||
AIM |
Electric Quadrupole moment
Quadrupole components in D Å
|
|
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å3 (Angstrom cubed)
Change units.
x | y | z | |
---|---|---|---|
x | 0.380 | 0.000 | 0.000 |
y | 0.000 | 2.556 | 0.000 |
z | 0.000 | 0.000 | 0.577 |
<r2> (averge value of r2) Å2
<r2> | 32.040 |
---|---|
(<r2>)1/2 | 5.660 |