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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: QCISD/6-311G*

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/6-311G*
Rotational Constants (cm-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-260.462421
Energy at 298.15K-260.467514
HF Energy-259.704872
Nuclear repulsion energy127.493927
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/6-311G*
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' 3577 3424 23.96      
2 A' 1704 1631 65.47      
3 A' 1446 1384 197.76      
4 A' 1066 1021 38.12      
5 A' 896 858 252.54      
6 A' 759 726 49.64      
7 A' 684 655 26.19      
8 A" 3698 3540 33.52      
9 A" 1734 1660 330.66      
10 A" 1306 1251 83.26      
11 A" 584 559 1.68      
12 A" 412 395 33.52      

Unscaled Zero Point Vibrational Energy (zpe) 8932.8 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 8552.3 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/6-311G*
ABC
0.42460 0.39766 0.20702

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.087 -1.251 0.000
N2 0.003 0.146 0.000
O3 0.003 0.682 1.089
O4 0.003 0.682 -1.089
H5 -0.342 -1.595 -0.849
H6 -0.342 -1.595 0.849

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39952.22002.22001.01131.0113
N21.39951.21351.21351.96751.9675
O32.22001.21352.17753.00952.3156
O42.22001.21352.17752.31563.0095
H51.01131.96753.00952.31561.6971
H61.01131.96752.31563.00951.6971

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.155 N1 N2 O4 116.155
N2 N1 H5 108.321 N2 N1 H6 108.321
O3 N2 O4 127.590 H5 N1 H6 114.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability