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
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 FNO3 (Fluorine nitrate)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-378.899251
Energy at 298.15K-378.893935
HF Energy-378.144838
Nuclear repulsion energy187.104273
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 CISD/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1963 1818 489.80
2 A' 1477 1367 243.42
3 A' 1148 1063 7.20
4 A' 933 864 198.81
5 A' 756 700 1.61
6 A' 576 534 6.45
7 A' 365 337 1.84
8 A" 797 738 22.05
9 A" 157 145 0.22

Unscaled Zero Point Vibrational Energy (zpe) 4085.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3782.7 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 CISD/6-31G*
ABC
0.42001 0.16065 0.11620

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.585 0.000
O2 -0.687 -0.667 0.000
O3 1.180 0.565 0.000
O4 -0.801 1.460 0.000
F5 0.274 -1.662 0.000

Atom - Atom Distances (Å)

  N1 O2 O3 O4 F5
N11.42831.18021.18702.2630
O21.42832.23722.13091.3828
O31.18022.23722.17432.4038
O41.18702.13092.17433.3021
F52.26301.38282.40383.3021

picture of Fluorine nitrate
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 F5 107.215 O2 N1 O3 117.794
O2 N1 O4 108.788 O3 N1 O4 133.418
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability