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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP4/cc-pVTZ

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 MP4/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-260.694730
Energy at 298.15K-260.699706
HF Energy-259.741414
Nuclear repulsion energy126.304849
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 MP4/cc-pVTZ
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' 3513 3404        
2 A' 1603 1554        
3 A' 1352 1310        
4 A' 997 967        
5 A' 829 804        
6 A' 724 701        
7 A' 641 621        
8 A" 3643 3531        
9 A" 1702 1649        
10 A" 1252 1214        
11 A" 552 535        
12 A" 378 367        

Unscaled Zero Point Vibrational Energy (zpe) 8592.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8327.9 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 MP4/cc-pVTZ
ABC
0.41399 0.39227 0.20317

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.085 -1.262 0.000
N2 0.006 0.148 0.000
O3 0.006 0.686 1.103
O4 0.006 0.686 -1.103
H5 -0.364 -1.590 -0.847
H6 -0.364 -1.590 0.847

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.41282.24022.24021.01311.0131
N21.41281.22701.22701.96891.9689
O32.24021.22702.20593.01992.3204
O42.24021.22702.20592.32043.0199
H51.01311.96893.01992.32041.6936
H61.01311.96892.32043.01991.6936

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 115.948 N1 N2 O4 115.948
N2 N1 H5 107.361 N2 N1 H6 107.361
O3 N2 O4 128.015 H5 N1 H6 113.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability