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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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 H2NO (nitroxide)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 2B1
1 2 yes CS 2A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-130.448440
Energy at 298.15K 
HF Energy-130.448440
Nuclear repulsion energy35.701103
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 3735 3400 20.69
2 A1 1805 1643 41.32
3 A1 1483 1350 10.99
4 B1 434i 395i 233.75
5 B2 3903 3552 27.86
6 B2 1384 1260 0.11

Unscaled Zero Point Vibrational Energy (zpe) 5938.7 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 5404.8 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

ADODB.Connection error '800a0e78'

Operation is not allowed when the object is closed.

/energy3.asp, line 551