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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-260.365186
Energy at 298.15K-260.370261
HF Energy-259.653056
Nuclear repulsion energy127.405170
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 MP3/6-31+G**
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' 3641 3388 40.47      
2 A' 1679 1563 73.30      
3 A' 1489 1385 218.33      
4 A' 1076 1001 15.56      
5 A' 843 785 197.47      
6 A' 744 693 84.91      
7 A' 673 626 69.54      
8 A" 3778 3516 63.10      
9 A" 1794 1669 469.12      
10 A" 1296 1206 68.32      
11 A" 583 543 0.90      
12 A" 418 389 31.32      

Unscaled Zero Point Vibrational Energy (zpe) 9006.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8380.9 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 MP3/6-31+G**
ABC
0.42241 0.39949 0.20680

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.082 -1.244 0.000
N2 0.003 0.140 0.000
O3 0.003 0.683 1.092
O4 0.003 0.683 -1.092
H5 -0.323 -1.601 -0.853
H6 -0.323 -1.601 0.853

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.38632.21692.21691.00951.0095
N21.38631.21991.21991.96561.9656
O32.21691.21992.18403.01792.3197
O42.21691.21992.18402.31973.0179
H51.00951.96563.01792.31971.7065
H61.00951.96562.31973.01791.7065

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.424 N1 N2 O4 116.424
N2 N1 H5 109.257 N2 N1 H6 109.257
O3 N2 O4 127.061 H5 N1 H6 115.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability