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

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-2848.867792
Energy at 298.15K-2848.873112
HF Energy-2848.386705
Nuclear repulsion energy325.863745
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 CID/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1691 1581 309.61      
2 A' 1294 1210 281.71      
3 A' 850 795 255.68      
4 A' 781 730 24.13      
5 A' 636 595 53.36      
6 A' 403 377 0.17      
7 A' 220 206 0.57      
8 A" 733 686 19.48      
9 A" 103 96 1.34      

Unscaled Zero Point Vibrational Energy (zpe) 3354.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3137.5 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 CID/6-31G
ABC
0.39849 0.05534 0.04859

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.168 -0.570 0.000
O2 0.000 0.923 0.000
N3 1.425 0.602 0.000
O4 2.102 1.622 0.000
O5 1.760 -0.577 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.89522.84533.93582.9271
O21.89521.46052.21472.3120
N32.84531.46051.22331.2259
O43.93582.21471.22332.2250
O52.92712.31201.22592.2250

picture of Bromine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 115.357 O2 N3 O4 110.907
O2 N3 O5 118.509 O4 N3 O5 130.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability