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	hartrees
Energy at 0K	-538.775713
Energy at 298.15K	-538.779169
HF Energy	-538.775713
Nuclear repulsion energy	94.934075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3114	5.83
2	A	3157	3035	7.77
3	A	3102	2981	11.28
4	A	3012	2895	18.82
5	A	1450	1394	2.62
6	A	1431	1376	9.30
7	A	1385	1332	7.80
8	A	1286	1236	41.37
9	A	1135	1091	5.30
10	A	1033	993	21.77
11	A	980	942	0.92
12	A	750	721	28.17
13	A	389	374	23.95
14	A	321	309	11.49
15	A	151	145	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.597	-0.069
C2	1.643	-0.264	0.008
Cl3	-1.111	-0.128	0.006
H4	0.451	1.658	0.173
H5	1.580	-1.104	-0.698
H6	2.541	0.323	-0.224
H7	1.780	-0.699	1.015

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4762	1.7189	1.0887	2.1385	2.1187	2.1534
C2	1.4762		2.7568	2.2672	1.0993	1.0979	1.1057
Cl3	1.7189	2.7568		2.3792	2.9473	3.6868	3.1147
H4	1.0887	2.2672	2.3792		3.1081	2.5114	2.8344
H5	2.1385	1.0993	2.9473	3.1081		1.7842	1.7717
H6	2.1187	1.0979	3.6868	2.5114	1.7842		1.7780
H7	2.1534	1.1057	3.1147	2.8344	1.7717	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.426	C1	C2	H6	109.918
C1	C2	H7	112.237	C2	C1	Cl3	119.074
C2	C1	H4	123.539	H5	C2	H6	108.586
H5	C2	H7	106.928	H6	C2	H7	107.582

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

using model chemistry: B1B95/cc-pVDZ

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	-0.171
2	C	-0.007
3	Cl	-0.061
4	H	0.070
5	H	0.058
6	H	0.052
7	H	0.059

	x	y	z	Total
	1.465	0.288	0.253	1.514
CHELPG
AIM
ESP

	x	y	z
x	6.329	0.368	0.006
y	0.368	4.309	0.010
z	0.006	0.010	3.221

<r²>	75.386
(<r²>)^1/2	8.682

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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