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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-260.376175
Energy at 298.15K-260.381267
HF Energy-259.665129
Nuclear repulsion energy127.861267
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/cc-pVDZ
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' 3584 3397 30.41      
2 A' 1642 1556 69.94      
3 A' 1507 1429 198.18      
4 A' 1081 1025 17.63      
5 A' 880 834 210.17      
6 A' 761 722 65.38      
7 A' 691 655 40.76      
8 A" 3712 3519 45.03      
9 A" 1853 1757 361.01      
10 A" 1298 1231 54.95      
11 A" 588 558 1.82      
12 A" 396 376 31.75      

Unscaled Zero Point Vibrational Energy (zpe) 8997.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8528.4 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/cc-pVDZ
ABC
0.42730 0.40015 0.20849

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.083 -1.248 0.000
N2 0.007 0.146 0.000
O3 0.007 0.680 1.085
O4 0.007 0.680 -1.085
H5 -0.368 -1.583 -0.849
H6 -0.368 -1.583 0.849

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.39592.21282.21281.01811.0181
N21.39591.20881.20881.96251.9625
O32.21281.20882.16932.99992.3056
O42.21281.20882.16932.30562.9999
H51.01811.96252.99992.30561.6982
H61.01811.96252.30562.99991.6982

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.149 N1 N2 O4 116.149
N2 N1 H5 107.752 N2 N1 H6 107.752
O3 N2 O4 127.619 H5 N1 H6 113.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability