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All results from a given calculation for BrONO (Bromine nitrite)

using model chemistry: B3LYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-2779.221874
Energy at 298.15K-2779.225915
HF Energy-2779.221874
Nuclear repulsion energy226.152208
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 B3LYP/cc-pVDZ
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' 1835 1780 304.37      
2 A' 873 847 174.77      
3 A' 610 591 186.43      
4 A' 400 388 40.72      
5 A' 226 219 0.19      
6 A" 169 164 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2055.8 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 1994.1 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 B3LYP/cc-pVDZ
ABC
1.72692 0.06601 0.06358

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.731 -0.817 0.000
O2 0.000 0.901 0.000
N3 1.495 0.842 0.000
O4 1.889 1.934 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.86702.77613.7984
O21.86701.49622.1527
N32.77611.49621.1601
O43.79842.15271.1601

picture of Bromine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 110.784 O2 N3 O4 107.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.178      
2 O -0.315      
3 N 0.198      
4 O -0.062      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.124 -0.923 0.000 0.931
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.151 1.498 0.000
y 1.498 -33.028 0.000
z 0.000 0.000 -33.048
Traceless
 xyz
x -0.113 1.498 0.000
y 1.498 0.072 0.000
z 0.000 0.000 0.041
Polar
3z2-r20.082
x2-y2-0.124
xy1.498
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.702 2.883 0.000
y 2.883 5.847 0.000
z 0.000 0.000 2.207


<r2> (average value of r2) Å2
<r2> 148.268
(<r2>)1/2 12.177