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	hartrees
Energy at 0K	-536.163869
Energy at 298.15K	-536.167203
HF Energy	-536.163869
Nuclear repulsion energy	94.479117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3119	4.15
2	A	3129	3002	7.75
3	A	3076	2951	10.88
4	A	3006	2884	13.23
5	A	1543	1480	5.47
6	A	1525	1463	12.80
7	A	1458	1399	11.88
8	A	1320	1266	35.77
9	A	1123	1077	4.00
10	A	1063	1020	28.14
11	A	1039	996	3.89
12	A	718	689	29.76
13	A	362	347	6.60
14	A	278	267	43.96
15	A	125	120	4.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.603	-0.048
C2	1.653	-0.268	0.006
Cl3	-1.117	-0.129	0.004
H4	0.463	1.671	0.121
H5	1.604	-1.060	-0.753
H6	2.554	0.331	-0.172
H7	1.760	-0.761	0.987

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4877	1.7292	1.0817	2.1442	2.1262	2.1569
C2	1.4877		2.7741	2.2784	1.0982	1.0959	1.1027
Cl3	1.7292	2.7741		2.3985	2.9739	3.7037	3.1056
H4	1.0817	2.2784	2.3985		3.0864	2.5005	2.8895
H5	2.1442	1.0982	2.9739	3.0864		1.7818	1.7718
H6	2.1262	1.0959	3.7037	2.5005	1.7818		1.7791
H7	2.1569	1.1027	3.1056	2.8895	1.7718	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.135	C1	C2	H6	109.832
C1	C2	H7	111.880	C2	C1	Cl3	118.972
C2	C1	H4	124.166	H5	C2	H6	108.600
H5	C2	H7	107.233	H6	C2	H7	108.037

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

using model chemistry: B3PW91/3-21G*

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	-0.318
2	C	-0.668
3	Cl	0.010
4	H	0.254
5	H	0.246
6	H	0.236
7	H	0.240

	x	y	z	Total
	1.606	0.370	0.216	1.662
CHELPG
AIM
ESP

	x	y	z
x	5.829	0.434	0.006
y	0.434	3.901	0.010
z	0.006	0.010	2.784

<r²>	76.105
(<r²>)^1/2	8.724

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

using model chemistry: B3PW91/3-21G*

States and conformations

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