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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP3/TZVP

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/TZVP
Rotational Constants (cm-1) from geometry optimized at MP3/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-260.486273
Energy at 298.15K-260.491366
HF Energy-259.734562
Nuclear repulsion energy128.057389
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/TZVP
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' 3608 3374 37.13      
2 A' 1661 1553 69.64      
3 A' 1470 1375 216.96      
4 A' 1073 1004 20.88      
5 A' 874 818 227.59      
6 A' 747 698 44.36      
7 A' 685 640 64.31      
8 A" 3733 3491 49.82      
9 A" 1786 1670 466.05      
10 A" 1300 1215 78.01      
11 A" 590 551 1.17      
12 A" 408 382 30.58      

Unscaled Zero Point Vibrational Energy (zpe) 8966.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8385.6 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 MP3/TZVP
ABC
0.43074 0.39922 0.20878

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.085 -1.246 0.000
N2 0.003 0.144 0.000
O3 0.003 0.682 1.081
O4 0.003 0.682 -1.081
H5 -0.330 -1.598 -0.849
H6 -0.330 -1.598 0.849

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39242.21222.21221.00871.0087
N21.39241.20751.20751.96651.9665
O32.21221.20752.16173.00622.3162
O42.21221.20752.16172.31623.0062
H51.00871.96653.00622.31621.6990
H61.00871.96652.31623.00621.6990

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.430 N1 N2 O4 116.430
N2 N1 H5 108.917 N2 N1 H6 108.917
O3 N2 O4 127.042 H5 N1 H6 114.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability