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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-260.478242
Energy at 298.15K-260.483305
HF Energy-259.708884
Nuclear repulsion energy126.921321
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 MP2/6-311G**
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' 3566 3389 31.32      
2 A' 1632 1551 72.28      
3 A' 1421 1350 198.92      
4 A' 1038 986 23.49      
5 A' 865 822 242.98      
6 A' 739 702 48.12      
7 A' 680 646 36.73      
8 A" 3698 3514 45.82      
9 A" 1841 1749 191.51      
10 A" 1287 1223 23.53      
11 A" 573 545 2.43      
12 A" 405 384 31.60      

Unscaled Zero Point Vibrational Energy (zpe) 8872.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8430.3 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 MP2/6-311G**
ABC
0.41898 0.39583 0.20520

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.093 -1.253 0.000
N2 0.001 0.146 0.000
O3 0.001 0.684 1.096
O4 0.001 0.684 -1.096
H5 -0.337 -1.599 -0.849
H6 -0.337 -1.599 0.849

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.40262.22772.22771.01291.0129
N21.40261.22101.22101.97001.9700
O32.22771.22102.19253.01832.3207
O42.22771.22102.19252.32073.0183
H51.01291.97003.01832.32071.6988
H61.01291.97002.32073.01831.6988

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.060 N1 N2 O4 116.060
N2 N1 H5 108.206 N2 N1 H6 108.206
O3 N2 O4 127.758 H5 N1 H6 113.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability