return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP2/3-21G

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 MP2/3-21G
Rotational Constants (cm-1) from geometry optimized at MP2/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-258.644897
Energy at 298.15K-258.649640
HF Energy-258.126443
Nuclear repulsion energy120.872934
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 MP2/3-21G
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' 3430 3274 18.21      
2 A' 1648 1573 48.56      
3 A' 1240 1184 115.50      
4 A' 950 907 103.60      
5 A' 759 725 213.82      
6 A' 640 611 28.51      
7 A' 578 551 34.48      
8 A" 3585 3422 27.07      
9 A" 1736 1657 12.93      
10 A" 1256 1199 13.50      
11 A" 491 469 7.46      
12 A" 319 305 38.75      

Unscaled Zero Point Vibrational Energy (zpe) 8316.7 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 7938.3 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 MP2/3-21G
ABC
0.37349 0.36292 0.18550

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.083 -1.318 0.000
N2 0.006 0.153 0.000
O3 0.006 0.713 1.163
O4 0.006 0.713 -1.163
H5 -0.363 -1.629 -0.866
H6 -0.363 -1.629 0.866

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.47242.34152.34151.02241.0224
N21.47241.29101.29102.01542.0154
O32.34151.29102.32613.12092.3900
O42.34151.29102.32612.39003.1209
H51.02242.01543.12092.39001.7316
H61.02242.01542.39003.12091.7316

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 115.691 N1 N2 O4 115.691
N2 N1 H5 106.370 N2 N1 H6 106.370
O3 N2 O4 128.543 H5 N1 H6 115.733
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability