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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP2/6-31G*

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 MP2/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-260.339881
Energy at 298.15K-260.344910
HF Energy-259.630450
Nuclear repulsion energy126.091753
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 MP2/6-31G*
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' 3543 3341 35.09      
2 A' 1657 1563 72.64      
3 A' 1431 1350 185.64      
4 A' 1038 979 25.75      
5 A' 852 803 276.58      
6 A' 734 692 56.14      
7 A' 666 628 27.29      
8 A" 3682 3472 50.41      
9 A" 1846 1741 165.60      
10 A" 1297 1223 21.69      
11 A" 567 535 2.78      
12 A" 407 384 37.47      

Unscaled Zero Point Vibrational Energy (zpe) 8860.1 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8355.1 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 MP2/6-31G*
ABC
0.41049 0.39412 0.20269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.092 -1.255 0.000
N2 0.002 0.143 0.000
O3 0.002 0.687 1.108
O4 0.002 0.687 -1.108
H5 -0.339 -1.601 -0.854
H6 -0.339 -1.601 0.854

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.40062.23742.23741.01721.0172
N21.40061.23421.23421.97111.9711
O32.23741.23422.21563.03292.3266
O42.23741.23422.21562.32663.0329
H51.01721.97113.03292.32661.7085
H61.01721.97112.32663.03291.7085

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.099 N1 N2 O4 116.099
N2 N1 H5 108.173 N2 N1 H6 108.173
O3 N2 O4 127.686 H5 N1 H6 114.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability