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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: CID/3-21G*

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 CID/3-21G*
Rotational Constants (cm-1) from geometry optimized at CID/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-258.568841
Energy at 298.15K-258.573675
HF Energy-258.134761
Nuclear repulsion energy123.710888
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3561 3314 40.87      
2 A' 1682 1565 53.08      
3 A' 1283 1193 156.11      
4 A' 955 889 25.77      
5 A' 737 686 188.06      
6 A' 673 626 64.44      
7 A' 566 526 159.74      
8 A" 3718 3459 53.26      
9 A" 1572 1462 125.52      
10 A" 1200 1117 113.72      
11 A" 529 492 5.02      
12 A" 388 361 28.37      

Unscaled Zero Point Vibrational Energy (zpe) 8431.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7845.1 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 CID/3-21G*
ABC
0.39199 0.38157 0.19448

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.063 -1.277 0.000
N2 0.008 0.145 0.000
O3 0.008 0.699 1.135
O4 0.008 0.699 -1.135
H5 -0.315 -1.627 -0.872
H6 -0.315 -1.627 0.872

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.42342.27962.27961.01201.0120
N21.42341.26301.26302.00092.0009
O32.27961.26302.27033.08862.3626
O42.27961.26302.27032.36263.0886
H51.01202.00093.08862.36261.7432
H61.01202.00092.36263.08861.7432

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 115.980 N1 N2 O4 115.980
N2 N1 H5 109.320 N2 N1 H6 109.320
O3 N2 O4 128.000 H5 N1 H6 118.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability