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	hartrees
Energy at 0K	-538.796629
Energy at 298.15K	-538.800051
HF Energy	-538.796629
Nuclear repulsion energy	94.949773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3107	6.78
2	A	3135	2999	10.78
3	A	3082	2949	14.51
4	A	3007	2876	20.48
5	A	1483	1419	3.68
6	A	1463	1400	10.44
7	A	1411	1350	9.17
8	A	1307	1251	39.89
9	A	1134	1085	4.66
10	A	1047	1002	24.31
11	A	999	955	0.73
12	A	743	711	30.01
13	A	371	355	15.53
14	A	304	291	24.57
15	A	148	142	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.596	-0.058
C2	1.647	-0.263	0.007
Cl3	-1.113	-0.128	0.005
H4	0.448	1.656	0.145
H5	1.603	-1.068	-0.731
H6	2.540	0.334	-0.185
H7	1.764	-0.735	0.993

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4769	1.7205	1.0796	2.1347	2.1131	2.1473
C2	1.4769		2.7625	2.2668	1.0936	1.0917	1.0987
Cl3	1.7205	2.7625		2.3746	2.9662	3.6866	3.1017
H4	1.0796	2.2668	2.3746		3.0857	2.4964	2.8579
H5	2.1347	1.0936	2.9662	3.0857		1.7728	1.7634
H6	2.1131	1.0917	3.6866	2.4964	1.7728		1.7697
H7	2.1473	1.0987	3.1017	2.8579	1.7634	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.428	C1	C2	H6	109.801
C1	C2	H7	112.130	C2	C1	Cl3	119.341
C2	C1	H4	124.181	H5	C2	H6	108.440
H5	C2	H7	107.101	H6	C2	H7	107.787

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.263
2	C	-0.305
3	Cl	-0.046
4	H	0.180
5	H	0.150
6	H	0.138
7	H	0.146

	x	y	z	Total
	1.653	0.358	0.226	1.706
CHELPG
AIM
ESP

	x	y	z
x	6.494	0.451	-0.007
y	0.451	4.368	-0.017
z	-0.007	-0.017	3.306

<r²>	75.772
(<r²>)^1/2	8.705

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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