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All results from a given calculation for NH2NO2 (nitramide)

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-259.927719
Energy at 298.15K-259.932544
HF Energy-259.490813
Nuclear repulsion energy125.523758
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 CISD/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' 3685 3456 83.07      
2 A' 1691 1586 69.05      
3 A' 1378 1293 306.86      
4 A' 1035 971 8.86      
5 A' 753 706 20.34      
6 A' 693 650 22.22      
7 A' 379 356 479.45      
8 A" 3859 3619 99.16      
9 A" 1618 1518 266.26      
10 A" 1208 1133 92.67      
11 A" 580 544 0.50      
12 A" 465 436 12.44      

Unscaled Zero Point Vibrational Energy (zpe) 8673.0 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8133.5 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 CISD/6-31G
ABC
0.40400 0.39535 0.20016

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.040 -1.238 0.000
N2 0.002 0.126 0.000
O3 0.002 0.695 1.119
O4 0.002 0.695 -1.119
H5 -0.161 -1.667 -0.885
H6 -0.161 -1.667 0.885

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.36512.23402.23401.00381.0038
N21.36511.25541.25542.00672.0067
O32.23401.25542.23863.10212.3795
O42.23401.25542.23862.37953.1021
H51.00382.00673.10212.37951.7693
H61.00382.00672.37953.10211.7693

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.914 N1 N2 O4 116.914
N2 N1 H5 114.946 N2 N1 H6 114.946
O3 N2 O4 126.149 H5 N1 H6 123.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability