National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for NO2 (Nitrogen dioxide)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-204.115750
Energy at 298.15K 
HF Energy-204.115750
Nuclear repulsion energy67.100234
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 1599 1455 4.24
2 A1 851 774 12.76
3 B2 1860 1692 855.20

Unscaled Zero Point Vibrational Energy (zpe) 2154.5 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1960.8 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 HF/cc-pVTZ
ABC
9.43248 0.45801 0.43680

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.298
O2 0.000 1.073 -0.130
O3 0.000 -1.073 -0.130

Atom - Atom Distances (Å)

  N1 O2 O3
N11.15501.1550
O21.15502.1453
O31.15502.1453

picture of Nitrogen dioxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 136.461
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability