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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G**
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-260.813483
Energy at 298.15K-260.818490
HF Energy-260.568077
Nuclear repulsion energy126.548543
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 B2PLYP=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' 3566 3566 31.89      
2 A' 1628 1628 65.93      
3 A' 1400 1400 203.58      
4 A' 1017 1017 16.60      
5 A' 810 810 191.21      
6 A' 725 725 83.98      
7 A' 642 642 73.61      
8 A" 3712 3712 48.77      
9 A" 1714 1714 228.31      
10 A" 1257 1257 40.87      
11 A" 565 565 2.69      
12 A" 417 417 29.49      

Unscaled Zero Point Vibrational Energy (zpe) 8726.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8726.1 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 B2PLYP=FULL/6-31G**
ABC
0.41407 0.39644 0.20400

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.080 -1.251 0.000
N2 0.004 0.143 0.000
O3 0.004 0.685 1.103
O4 0.004 0.685 -1.103
H5 -0.329 -1.603 -0.856
H6 -0.329 -1.603 0.856

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39562.22942.22941.01181.0118
N21.39561.22931.22931.97251.9725
O32.22941.22932.20653.03052.3252
O42.22941.22932.20652.32523.0305
H51.01181.97253.03052.32521.7119
H61.01181.97252.32523.03051.7119

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.135 N1 N2 O4 116.135
N2 N1 H5 109.000 N2 N1 H6 109.000
O3 N2 O4 127.648 H5 N1 H6 115.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability