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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP4=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 MP4=FULL/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-260.388630
Energy at 298.15K-260.393596
HF Energy-259.627714
Nuclear repulsion energy125.427275
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 MP4=FULL/6-31G*
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' 3497 3362 0.00      
2 A' 1648 1585 0.00      
3 A' 1377 1324 0.00      
4 A' 1020 981 0.00      
5 A' 845 813 0.00      
6 A' 718 691 0.00      
7 A' 641 617 0.00      
8 A" 3628 3489 0.00      
9 A" 1736 1669 0.00      
10 A" 1277 1228 0.00      
11 A" 551 530 0.00      
12 A" 384 369 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8661.1 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8328.5 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 MP4=FULL/6-31G*
ABC
0.40643 0.38896 0.20049

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.094 -1.266 0.000
N2 0.002 0.147 0.000
O3 0.002 0.690 1.113
O4 0.002 0.690 -1.113
H5 -0.358 -1.601 -0.851
H6 -0.358 -1.601 0.851

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.41632.25222.25221.02031.0203
N21.41631.23831.23831.97751.9775
O32.25221.23832.22663.03902.3333
O42.25221.23832.22662.33333.0390
H51.02031.97753.03902.33331.7026
H61.02031.97752.33333.03901.7026

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 115.913 N1 N2 O4 115.913
N2 N1 H5 107.378 N2 N1 H6 107.378
O3 N2 O4 128.058 H5 N1 H6 113.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability