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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G*
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-260.521585
Energy at 298.15K-260.526729
HF Energy-259.707425
Nuclear repulsion energy128.465894
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 MP3=FULL/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' 3632 3632 34.11      
2 A' 1719 1719 81.10      
3 A' 1513 1513 220.29      
4 A' 1099 1099 20.07      
5 A' 901 901 260.06      
6 A' 775 775 64.84      
7 A' 706 706 40.55      
8 A" 3752 3752 42.52      
9 A" 1849 1849 407.84      
10 A" 1333 1333 67.42      
11 A" 601 601 1.45      
12 A" 426 426 32.72      

Unscaled Zero Point Vibrational Energy (zpe) 9153.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9153.2 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 MP3=FULL/6-311G*
ABC
0.43185 0.40365 0.21022

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.084 -1.239 0.000
N2 0.003 0.144 0.000
O3 0.003 0.678 1.079
O4 0.003 0.678 -1.079
H5 -0.328 -1.592 -0.850
H6 -0.328 -1.592 0.850

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.38532.20192.20191.00761.0076
N21.38531.20461.20461.96041.9604
O32.20191.20462.15892.99722.3055
O42.20191.20462.15892.30552.9972
H51.00761.96042.99722.30551.6990
H61.00761.96042.30552.99721.6990

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.295 N1 N2 O4 116.295
N2 N1 H5 109.000 N2 N1 H6 109.000
O3 N2 O4 127.314 H5 N1 H6 114.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability