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

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-2837.885075
Energy at 298.15K-2837.889819
HF Energy-2837.217823
Nuclear repulsion energy312.928316
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=FULL/3-21G
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' 1579 1545        
2 A' 1023 1001        
3 A' 680 666        
4 A' 627 614        
5 A' 433 424        
6 A' 294 288        
7 A' 180 176        
8 A" 565 553        
9 A" 99 97        

Unscaled Zero Point Vibrational Energy (zpe) 2739.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2681.6 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=FULL/3-21G
ABC
0.33679 0.05246 0.04539

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 2.384 1.396 0.000
O5 1.705 -0.869 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.91432.94704.06862.9866
O21.91431.69332.41442.5424
N32.94701.69331.28211.2758
O44.06862.41441.28212.3650
O52.98662.54241.27582.3650

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 109.398 O2 N3 O4 107.675
O2 N3 O5 117.113 O4 N3 O5 135.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability