National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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XVIIIon data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for NO3 (Nitrogen trioxide)

using model chemistry: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes one long, two short 2B2

Conformer 1 (all bonds equal)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at MP4/3-21G
Rotational Constants (cm-1) from geometry optimized at MP4/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (one short, two long)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at MP4/3-21G
Rotational Constants (cm-1) from geometry optimized at MP4/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (one long, two short)

Jump to S1C1 S1C2
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-277.735020
Energy at 298.15K-277.730496
HF Energy-277.196384
Nuclear repulsion energy109.044097
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 MP4/3-21G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 1482 1437  
2 A1 917 889  
3 A1 599 581  
4 B1 630 611  
5 B2 1537 1491  
6 B2 367 356  

Unscaled Zero Point Vibrational Energy (zpe) 2765.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2682.0 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.
Rotational Constants (cm-1) from geometry optimized at MP4/3-21G
ABC
0.38661 0.37726 0.19094

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.125
O2 0.000 0.000 1.380
O3 0.000 1.182 -0.635
O4 0.000 -1.182 -0.635

Atom - Atom Distances (Å)

  N1 O2 O3 O4
N11.50551.28721.2872
O21.50552.33652.3365
O31.28722.33652.3638
O41.28722.33652.3638

picture of Nitrogen trioxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 113.344 O2 N1 O4 113.344
O3 N1 O4 133.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability