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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP3=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 MP3=FULL/6-31G**
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-260.358279
Energy at 298.15K-260.363365
HF Energy-259.643436
Nuclear repulsion energy127.618421
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 MP3=FULL/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' 3654 3654 36.74      
2 A' 1679 1679 79.41      
3 A' 1509 1509 199.80      
4 A' 1084 1084 15.24      
5 A' 858 858 222.50      
6 A' 753 753 83.42      
7 A' 680 680 54.55      
8 A" 3790 3790 50.91      
9 A" 1840 1840 356.63      
10 A" 1304 1304 56.49      
11 A" 585 585 1.93      
12 A" 417 417 33.39      

Unscaled Zero Point Vibrational Energy (zpe) 9076.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9076.6 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 MP3=FULL/6-31G**
ABC
0.42301 0.40138 0.20753

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.080 -1.243 0.000
N2 0.005 0.141 0.000
O3 0.005 0.681 1.091
O4 0.005 0.681 -1.091
H5 -0.337 -1.589 -0.850
H6 -0.337 -1.589 0.850

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.38662.21332.21331.00781.0078
N21.38661.21731.21731.95791.9579
O32.21331.21732.18223.00622.3082
O42.21331.21732.18222.30823.0062
H51.00781.95793.00622.30821.6999
H61.00781.95792.30823.00621.6999

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.274 N1 N2 O4 116.274
N2 N1 H5 108.679 N2 N1 H6 108.679
O3 N2 O4 127.371 H5 N1 H6 115.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability