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: CCSD=FULL/TZVP

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-260.571281
Energy at 298.15K-260.576340
HF Energy-259.732961
Nuclear repulsion energy127.457041
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 CCSD=FULL/TZVP
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' 3567 3379 30.37      
2 A' 1649 1562 58.66      
3 A' 1425 1350 202.99      
4 A' 1050 995 25.84      
5 A' 870 825 224.59      
6 A' 737 698 43.38      
7 A' 672 637 49.20      
8 A" 3694 3500 45.46      
9 A" 1707 1618 404.31      
10 A" 1282 1215 89.20      
11 A" 579 549 1.34      
12 A" 398 377 31.05      

Unscaled Zero Point Vibrational Energy (zpe) 8814.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8351.8 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 CCSD=FULL/TZVP
ABC
0.42567 0.39616 0.20683

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.085 -1.252 0.000
N2 0.004 0.146 0.000
O3 0.004 0.684 1.087
O4 0.004 0.684 -1.087
H5 -0.340 -1.599 -0.849
H6 -0.340 -1.599 0.849

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.40022.22242.22241.01101.0110
N21.40021.21351.21351.97071.9707
O32.22241.21352.17483.01382.3214
O42.22241.21352.17482.32143.0138
H51.01101.97073.01382.32141.6987
H61.01101.97072.32143.01381.6987

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.304 N1 N2 O4 116.304
N2 N1 H5 108.557 N2 N1 H6 108.557
O3 N2 O4 127.297 H5 N1 H6 114.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability