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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-260.624914
Energy at 298.15K-260.629563
HF Energy-260.442497
Nuclear repulsion energy124.079408
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 B2PLYP=FULL/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' 3605 3605 71.41      
2 A' 1624 1624 68.75      
3 A' 1290 1290 275.25      
4 A' 956 956 10.39      
5 A' 711 711 8.11      
6 A' 653 653 12.37      
7 A' 302 302 441.40      
8 A" 3790 3790 85.77      
9 A" 1539 1539 143.19      
10 A" 1164 1164 33.68      
11 A" 547 547 0.80      
12 A" 459 459 8.83      

Unscaled Zero Point Vibrational Energy (zpe) 8319.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8319.4 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 B2PLYP=FULL/6-31G
ABC
0.39191 0.38875 0.19542

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.037 -1.249 0.000
N2 0.001 0.130 0.000
O3 0.001 0.700 1.137
O4 0.001 0.700 -1.137
H5 -0.139 -1.684 -0.891
H6 -0.139 -1.684 0.891

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.37922.25702.25701.00721.0072
N21.37921.27221.27222.02562.0256
O32.25701.27222.27403.13342.4009
O42.25701.27222.27402.40093.1334
H51.00722.02563.13342.40091.7828
H61.00722.02562.40093.13341.7828

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.641 N1 N2 O4 116.641
N2 N1 H5 115.278 N2 N1 H6 115.278
O3 N2 O4 126.699 H5 N1 H6 124.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability