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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-2848.874465
Energy at 298.15K-2848.879764
HF Energy-2848.385913
Nuclear repulsion energy325.321097
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)
Raman Act
4/u)
Dep P Dep U
1 A' 1653 1550 298.13      
2 A' 1278 1199 280.60      
3 A' 841 788 246.75      
4 A' 775 726 21.51      
5 A' 626 587 52.40      
6 A' 399 374 0.16      
7 A' 218 205 0.51      
8 A" 727 681 19.00      
9 A" 104 97 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 3309.6 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3103.8 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 CISD/6-31G
ABC
0.39622 0.05520 0.04845

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)
Br1 -1.170 -0.567 0.000
O2 0.000 0.926 0.000
N3 1.430 0.598 0.000
O4 2.110 1.618 0.000
O5 1.760 -0.585 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.89712.84983.94132.9302
O21.89711.46722.22032.3190
N32.84981.46721.22531.2279
O43.94132.22031.22532.2300
O52.93022.31901.22792.2300

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 115.195 O2 N3 O4 110.782
O2 N3 O5 118.468 O4 N3 O5 130.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability