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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CBS-Q
Rotational Constants (cm-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-260.721112
Energy at 298.15K-260.726525
HF Energy-259.638691
Nuclear repulsion energy130.689247
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 CBS-Q
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' 3806 3806 53.86      
2 A' 1805 1805 91.12      
3 A' 1633 1633 283.33      
4 A' 1175 1175 20.69      
5 A' 927 927 128.36      
6 A' 817 817 99.47      
7 A' 710 710 185.40      
8 A" 3941 3941 81.98      
9 A" 1902 1902 596.42      
10 A" 1387 1387 109.50      
11 A" 647 647 1.24      
12 A" 472 472 32.69      

Unscaled Zero Point Vibrational Energy (zpe) 9610.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9610.6 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 CBS-Q
ABC
0.41783 0.39598 0.20491

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.025 -1.220 0.000
N2 0.033 0.135 0.000
O3 0.025 0.667 1.059
O4 0.025 0.667 -1.059
H5 -0.401 -1.538 -0.844
H6 -0.401 -1.538 0.844

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.35582.16412.16410.99710.9971
N21.35581.18481.18481.92411.9241
O32.16411.18482.11772.94362.2565
O42.16411.18482.11772.25652.9436
H50.99711.92412.94362.25651.6871
H60.99711.92412.25652.94361.6871

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.653 N1 N2 O4 116.653
N2 N1 H5 108.764 N2 N1 H6 108.764
O3 N2 O4 126.680 H5 N1 H6 115.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability