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All results from a given calculation for NH2NO2 (nitramide)

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-260.553836
Energy at 298.15K-260.558903
HF Energy-259.709321
Nuclear repulsion energy127.045747
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/6-311G**
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' 3574 3390 32.15      
2 A' 1633 1549 73.60      
3 A' 1425 1352 200.43      
4 A' 1039 986 22.58      
5 A' 863 818 239.51      
6 A' 741 703 50.96      
7 A' 682 647 39.87      
8 A" 3706 3515 46.90      
9 A" 1844 1750 194.29      
10 A" 1287 1221 23.32      
11 A" 575 545 2.44      
12 A" 406 385 31.30      

Unscaled Zero Point Vibrational Energy (zpe) 8886.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8430.0 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/6-311G**
ABC
0.41971 0.39679 0.20561

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.092 -1.251 0.000
N2 0.001 0.146 0.000
O3 0.001 0.683 1.095
O4 0.001 0.683 -1.095
H5 -0.335 -1.598 -0.850
H6 -0.335 -1.598 0.850

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.40042.22502.22501.01221.0122
N21.40041.22001.22001.96911.9691
O32.22501.22002.19063.01672.3192
O42.22501.22002.19062.31923.0167
H51.01221.96913.01672.31921.6991
H61.01221.96912.31923.01671.6991

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.065 N1 N2 O4 116.065
N2 N1 H5 108.330 N2 N1 H6 108.330
O3 N2 O4 127.749 H5 N1 H6 114.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability