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All results from a given calculation for NH2NO2 (nitramide)

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

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 QCISD/6-31G**
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-260.362574
Energy at 298.15K-260.367607
HF Energy-259.640578
Nuclear repulsion energy126.709534
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/6-31G**
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' 3603 3392 27.11      
2 A' 1660 1563 60.72      
3 A' 1443 1359 183.54      
4 A' 1047 986 23.79      
5 A' 853 803 233.53      
6 A' 739 695 65.53      
7 A' 660 621 34.22      
8 A" 3741 3521 41.91      
9 A" 1722 1622 293.38      
10 A" 1278 1203 68.75      
11 A" 569 535 2.15      
12 A" 403 380 33.86      

Unscaled Zero Point Vibrational Energy (zpe) 8858.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8339.0 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/6-31G**
ABC
0.41598 0.39617 0.20457

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.083 -1.253 0.000
N2 0.005 0.144 0.000
O3 0.005 0.684 1.100
O4 0.005 0.684 -1.100
H5 -0.349 -1.592 -0.849
H6 -0.349 -1.592 0.849

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39942.22972.22971.01151.0115
N21.39941.22591.22591.96451.9645
O32.22971.22592.20083.01792.3170
O42.22971.22592.20082.31703.0179
H51.01151.96453.01792.31701.6990
H61.01151.96452.31703.01791.6990

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.113 N1 N2 O4 116.113
N2 N1 H5 108.065 N2 N1 H6 108.065
O3 N2 O4 127.687 H5 N1 H6 114.244
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability