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	hartrees
Energy at 0K	-514.998125
Energy at 298.15K	-515.000737
HF Energy	-514.998125
Nuclear repulsion energy	50.185058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3747	3374	11.02	122.05	0.11	0.20
2	A'	1741	1568	31.57	11.49	0.69	0.82
3	A'	1032	929	142.18	6.87	0.52	0.69
4	A'	663	597	25.98	66.20	0.27	0.42
5	A"	3897	3509	29.49	61.27	0.75	0.86
6	A"	1250	1126	0.52	9.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	1.164	0.000
Cl2	-0.036	-0.651	0.000
H3	0.431	1.457	0.837
H4	0.431	1.457	-0.837

	N1	Cl2	H3	H4
N1		1.8144	1.0023	1.0023
Cl2	1.8144		2.3156	2.3156
H3	1.0023	2.3156		1.6741
H4	1.0023	2.3156	1.6741

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	H3	107.032		Cl2	N1	H4	107.032
H3	N1	H4	113.266

All results from a given calculation for NH₂Cl (chloramine)

using model chemistry: HF/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	N	-0.711
2	Cl	0.012
3	H	0.349
4	H	0.349

	x	y	z	Total
	2.148	1.476	0.000	2.607
CHELPG
AIM
ESP

	x	y	z
x	0.918	0.291	0.000
y	0.291	4.459	0.000
z	0.000	0.000	1.558

<r²>	34.302
(<r²>)^1/2	5.857

All results from a given calculation for NH2Cl (chloramine)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for NH₂Cl (chloramine)