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All results from a given calculation for NH2NO2 (nitramide)

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-260.240042
Energy at 298.15K-260.245185
HF Energy-259.637673
Nuclear repulsion energy128.443860
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/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' 3673 3393 46.35      
2 A' 1717 1586 90.59      
3 A' 1554 1435 218.86      
4 A' 1116 1031 15.83      
5 A' 882 815 203.46      
6 A' 778 719 113.41      
7 A' 701 647 69.36      
8 A" 3806 3516 65.01      
9 A" 1865 1723 414.18      
10 A" 1335 1233 63.91      
11 A" 605 559 1.83      
12 A" 439 405 34.78      

Unscaled Zero Point Vibrational Energy (zpe) 9235.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8530.7 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/6-31G*
ABC
0.42910 0.40673 0.21031

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.073 -1.233 0.000
N2 0.006 0.140 0.000
O3 0.006 0.677 1.083
O4 0.006 0.677 -1.083
H5 -0.330 -1.589 -0.853
H6 -0.330 -1.589 0.853

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.37442.19692.19691.00771.0077
N21.37441.20911.20911.95631.9563
O32.19691.20912.16632.99892.3021
O42.19691.20912.16632.30212.9989
H51.00771.95632.99892.30211.7052
H61.00771.95632.30212.99891.7052

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.352 N1 N2 O4 116.352
N2 N1 H5 109.452 N2 N1 H6 109.452
O3 N2 O4 127.229 H5 N1 H6 115.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability