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	hartrees
Energy at 0K	-534.986239
Energy at 298.15K	-534.989952
HF Energy	-534.986239
Nuclear repulsion energy	94.318588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3386	3076	9.11
2	A	3274	2974	9.58
3	A	3247	2950	13.57
4	A	3189	2897	11.36
5	A	1657	1505	5.12
6	A	1649	1498	11.43
7	A	1581	1437	10.33
8	A	1417	1288	43.44
9	A	1194	1085	6.57
10	A	1143	1038	3.02
11	A	1082	983	18.78
12	A	731	664	36.46
13	A	531	482	32.25
14	A	362	329	1.79
15	A	180	164	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.620	-0.098
C2	1.655	-0.275	0.014
Cl3	-1.118	-0.130	0.008
H4	0.473	1.631	0.250
H5	1.591	-1.087	-0.700
H6	2.556	0.293	-0.185
H7	1.732	-0.704	1.009

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.5008	1.7454	1.0699	2.1369	2.1278	2.1470
C2	1.5008		2.7764	2.2553	1.0830	1.0834	1.0866
Cl3	1.7454	2.7764		2.3853	2.9589	3.7029	3.0747
H4	1.0699	2.2553	2.3853		3.0891	2.5135	2.7599
H5	2.1369	1.0830	2.9589	3.0891		1.7612	1.7564
H6	2.1278	1.0834	3.7029	2.5135	1.7612		1.7601
H7	2.1470	1.0866	3.0747	2.7599	1.7564	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.548	C1	C2	H6	109.794
C1	C2	H7	111.144	C2	C1	Cl3	117.383
C2	C1	H4	121.732	H5	C2	H6	108.771
H5	C2	H7	108.105	H6	C2	H7	108.410

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

using model chemistry: ROHF/3-21G*

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	-0.257
2	C	-0.645
3	Cl	-0.055
4	H	0.255
5	H	0.241
6	H	0.229
7	H	0.233

	x	y	z	Total
	1.935	0.518	0.349	2.033
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>	76.515
(<r²>)^1/2	8.747

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

using model chemistry: ROHF/3-21G*

States and conformations

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