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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.1.a.

All results from a given calculation for BrONO2 (Bromine nitrate)

using model chemistry: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-2837.875122
Energy at 298.15K 
HF Energy-2837.217695
Nuclear repulsion energy312.861543
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 A' 1579 1531  
2 A' 1023 992  
3 A' 680 660  
4 A' 627 608  
5 A' 433 420  
6 A' 294 285  
7 A' 179 174  
8 A" 565 548  
9 A" 99 96  

Unscaled Zero Point Vibrational Energy (zpe) 2738.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2655.8 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 MP4/3-21G
ABC
0.33670 0.05244 0.04537

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.250 -0.433 0.000
O2 0.000 1.017 0.000
N3 1.577 0.400 0.000
O4 2.385 1.396 0.000
O5 1.705 -0.869 0.000

Atom - Atom Distances (Å)

  Br1 O2 N3 O4 O5
Br11.91482.94794.06952.9874
O21.91481.69382.41482.5429
N32.94791.69381.28221.2759
O44.06952.41481.28222.3652
O52.98742.54291.27592.3652

picture of Bromine nitrate
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 109.399 O2 N3 O4 107.672
O2 N3 O5 117.111 O4 N3 O5 135.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability