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	hartrees
Energy at 0K	-538.572766
Energy at 298.15K	-538.567354
HF Energy	-538.771421
Nuclear repulsion energy	94.578018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3109	6.12
2	A	3107	2998	11.10
3	A	3060	2953	13.54
4	A	2981	2876	19.66
5	A	1480	1428	2.13
6	A	1461	1410	6.57
7	A	1405	1356	2.68
8	A	1291	1246	42.48
9	A	1116	1077	4.72
10	A	1034	998	19.22
11	A	1001	966	0.73
12	A	725	699	28.29
13	A	381	367	18.36
14	A	316	305	10.84
15	A	145	140	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.599	-0.065
C2	1.653	-0.264	0.008
Cl3	-1.117	-0.129	0.006
H4	0.452	1.656	0.165
H5	1.596	-1.095	-0.704
H6	2.547	0.326	-0.217
H7	1.790	-0.707	1.007

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4840	1.7279	1.0818	2.1430	2.1218	2.1581
C2	1.4840		2.7740	2.2702	1.0955	1.0946	1.1016
Cl3	1.7279	2.7740		2.3820	2.9661	3.6992	3.1292
H4	1.0818	2.2702	2.3820		3.1029	2.5103	2.8434
H5	2.1430	1.0955	2.9661	3.1029		1.7778	1.7655
H6	2.1218	1.0946	3.6992	2.5103	1.7778		1.7723
H7	2.1581	1.1016	3.1292	2.8434	1.7655	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.470	C1	C2	H6	109.818
C1	C2	H7	112.317	C2	C1	Cl3	119.280
C2	C1	H4	123.685	H5	C2	H6	108.535
H5	C2	H7	106.937	H6	C2	H7	107.598

All results from a given calculation for CHClCH₃ (1-chloroethyl radical)

using model chemistry: G4

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	C	-0.056
2	C	-0.385
3	Cl	-0.121
4	H	0.142
5	H	0.145
6	H	0.135
7	H	0.140

	x	y	z	Total
	1.549	0.374	0.202	1.606
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	75.972
(<r²>)^1/2	8.716

All results from a given calculation for CHClCH3 (1-chloroethyl radical)

using model chemistry: G4

States and conformations

All results from a given calculation for CHClCH₃ (1-chloroethyl radical)