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	hartrees
Energy at 0K	-538.722453
Energy at 298.15K	-538.725870
HF Energy	-538.722453
Nuclear repulsion energy	94.777037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3106	10.34
2	A	3116	3000	13.78
3	A	3065	2950	17.67
4	A	2989	2877	24.96
5	A	1494	1439	4.08
6	A	1474	1419	11.53
7	A	1419	1366	9.28
8	A	1312	1263	38.75
9	A	1130	1088	4.31
10	A	1048	1009	25.60
11	A	1004	967	0.89
12	A	735	708	31.05
13	A	374	360	18.89
14	A	304	293	24.06
15	A	149	143	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.596	-0.062
C2	1.649	-0.263	0.008
Cl3	-1.115	-0.128	0.005
H4	0.450	1.656	0.155
H5	1.610	-1.073	-0.728
H6	2.545	0.333	-0.187
H7	1.771	-0.733	0.995

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4782	1.7242	1.0817	2.1394	2.1170	2.1526
C2	1.4782		2.7677	2.2674	1.0950	1.0933	1.1004
Cl3	1.7242	2.7677		2.3777	2.9757	3.6942	3.1106
H4	1.0817	2.2674	2.3777		3.0933	2.5012	2.8563
H5	2.1394	1.0950	2.9757	3.0933		1.7730	1.7640
H6	2.1170	1.0933	3.6942	2.5012	1.7730		1.7702
H7	2.1526	1.1004	3.1106	2.8563	1.7640	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.626	C1	C2	H6	109.920
C1	C2	H7	112.361	C2	C1	Cl3	119.403
C2	C1	H4	123.954	H5	C2	H6	108.228
H5	C2	H7	106.928	H6	C2	H7	107.590

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

using model chemistry: B3PW91/6-311G*

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	-0.312
2	C	-0.648
3	Cl	-0.035
4	H	0.266
5	H	0.249
6	H	0.238
7	H	0.242

	x	y	z	Total
	1.643	0.357	0.248	1.700
CHELPG
AIM
ESP

	x	y	z
x	6.522	0.463	-0.007
y	0.463	4.340	-0.019
z	-0.007	-0.019	3.265

<r²>	76.045
(<r²>)^1/2	8.720

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

using model chemistry: B3PW91/6-311G*

States and conformations

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