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	hartrees
Energy at 0K	-538.487294
Energy at 298.15K	-538.490654
HF Energy	-538.487294
Nuclear repulsion energy	94.339666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3117	10.58
2	A	3041	3009	13.19
3	A	2983	2952	17.61
4	A	2903	2872	28.86
5	A	1450	1435	3.81
6	A	1427	1412	11.44
7	A	1372	1358	9.02
8	A	1271	1258	37.47
9	A	1106	1094	5.84
10	A	1016	1006	25.17
11	A	973	963	1.08
12	A	716	708	30.21
13	A	363	360	17.14
14	A	295	292	26.61
15	A	146	145	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.598	-0.061
C2	1.654	-0.263	0.008
Cl3	-1.120	-0.129	0.005
H4	0.452	1.665	0.154
H5	1.617	-1.080	-0.733
H6	2.557	0.336	-0.188
H7	1.782	-0.741	1.001

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4806	1.7332	1.0891	2.1500	2.1245	2.1652
C2	1.4806		2.7780	2.2778	1.1031	1.1009	1.1093
Cl3	1.7332	2.7780		2.3898	2.9902	3.7112	3.1286
H4	1.0891	2.2778	2.3898		3.1115	2.5127	2.8770
H5	2.1500	1.1031	2.9902	3.1115		1.7852	1.7743
H6	2.1245	1.1009	3.7112	2.5127	1.7852		1.7816
H7	2.1652	1.1093	3.1286	2.8770	1.7743	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.810	C1	C2	H6	109.896
C1	C2	H7	112.666	C2	C1	Cl3	119.422
C2	C1	H4	124.141	H5	C2	H6	108.180
H5	C2	H7	106.638	H6	C2	H7	107.434

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

using model chemistry: PBEPBEultrafine/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	-0.636
3	Cl	-0.022
4	H	0.257
5	H	0.244
6	H	0.233
7	H	0.236

	x	y	z	Total
	1.578	0.316	0.247	1.628
CHELPG
AIM
ESP

	x	y	z
x	6.901	0.433	0.008
y	0.433	4.513	-0.024
z	0.008	-0.024	3.366

<r²>	76.688
(<r²>)^1/2	8.757

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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