National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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All results from a given calculation for HCNO (fulminic acid)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
1 2 no CS 1A'

Conformer 1 (C*V)

Jump to S1C2
Energy calculated at LSDA/cc-pVTZ
Energy at 0K-167.768694
Energy at 298.15K 
HF Energy-167.768694
Nuclear repulsion energy60.734376
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 LSDA/cc-pVTZ

ADODB.Connection error '800a0e78'

Operation is not allowed when the object is closed.

/energy3.asp, line 432