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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP2=FULL/STO-3G

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 MP2=FULL/STO-3G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-256.414667
Energy at 298.15K-256.418829
HF Energy-256.139886
Nuclear repulsion energy117.399362
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 MP2=FULL/STO-3G
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' 3535 3142 9.54      
2 A' 1801 1601 10.61      
3 A' 1332 1184 30.09      
4 A' 1207 1073 80.48      
5 A' 886 787 60.90      
6 A' 546 486 9.91      
7 A' 525 467 8.03      
8 A" 3744 3328 2.38      
9 A" 2078 1848 76.01      
10 A" 1340 1191 2.29      
11 A" 444 395 4.17      
12 A" 85 75 47.12      

Unscaled Zero Point Vibrational Energy (zpe) 8761.6 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7788.1 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 MP2=FULL/STO-3G
ABC
0.35846 0.33371 0.17531

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.114 -1.387 0.000
N2 0.010 0.167 0.000
O3 0.010 0.737 1.185
O4 0.010 0.737 -1.185
H5 -0.510 -1.623 -0.833
H6 -0.510 -1.623 0.833

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.55712.43402.43401.06791.0679
N21.55711.31511.31512.04182.0418
O32.43401.31512.37043.14852.4421
O42.43401.31512.37042.44213.1485
H51.06792.04183.14852.44211.6662
H61.06792.04182.44213.14851.6662

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 115.614 N1 N2 O4 115.614
N2 N1 H5 100.469 N2 N1 H6 100.469
O3 N2 O4 128.647 H5 N1 H6 102.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability