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All results from a given calculation for NH2NO2 (nitramide)

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-260.340862
Energy at 298.15K-260.345910
HF Energy-259.633313
Nuclear repulsion energy126.818436
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 CCSD/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' 3541 3344 29.62      
2 A' 1666 1573 66.31      
3 A' 1461 1380 181.55      
4 A' 1061 1002 27.09      
5 A' 869 820 255.03      
6 A' 748 706 62.72      
7 A' 671 633 27.70      
8 A" 3669 3464 42.81      
9 A" 1757 1659 311.23      
10 A" 1293 1221 67.33      
11 A" 575 543 1.89      
12 A" 405 382 36.62      

Unscaled Zero Point Vibrational Energy (zpe) 8856.9 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8363.6 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 CCSD/6-31G*
ABC
0.41739 0.39665 0.20506

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.085 -1.252 0.000
N2 0.005 0.143 0.000
O3 0.005 0.684 1.098
O4 0.005 0.684 -1.098
H5 -0.351 -1.594 -0.853
H6 -0.351 -1.594 0.853

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39742.22712.22711.01731.0173
N21.39741.22411.22411.96761.9676
O32.22711.22412.19643.02042.3182
O42.22711.22412.19642.31823.0204
H51.01731.96763.02042.31821.7068
H61.01731.96762.31823.02041.7068

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.170 N1 N2 O4 116.170
N2 N1 H5 108.113 N2 N1 H6 108.113
O3 N2 O4 127.567 H5 N1 H6 114.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability