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

using model chemistry: QCISD/6-31+G**

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 QCISD/6-31+G**
 hartrees
Energy at 0K-2774.577994
Energy at 298.15K-2774.582081
HF Energy-2773.897011
Nuclear repulsion energy226.820482
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 QCISD/6-31+G**
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' 1774 1677 260.54      
2 A' 863 816 147.45      
3 A' 647 612 268.76      
4 A' 410 387 23.19      
5 A' 232 219 0.01      
6 A" 180 170 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2052.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1940.7 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 QCISD/6-31+G**
ABC
1.71262 0.06667 0.06417

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.731 -0.808 0.000
O2 0.000 0.904 0.000
N3 1.481 0.818 0.000
O4 1.902 1.916 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.86122.74563.7888
O21.86121.48392.1549
N32.74561.48391.1762
O43.78882.15491.1762

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 109.813 O2 N3 O4 107.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability