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	hartrees
Energy at 0K	-537.562266
Energy at 298.15K	-537.566022
HF Energy	-537.562266
Nuclear repulsion energy	94.617184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2961	7.03
2	A'	3248	2926	21.33
3	A'	1622	1461	1.16
4	A'	1582	1425	2.31
5	A'	1390	1253	32.49
6	A'	1135	1023	9.40
7	A'	721	649	119.34
8	A'	642	578	1.40
9	A'	332	299	12.74
10	A"	3393	3057	9.96
11	A"	3305	2978	4.83
12	A"	1368	1233	0.29
13	A"	1156	1042	0.86
14	A"	835	753	0.71
15	A"	223	201	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.479	0.812	0.000
C2	0.000	0.857	0.000
Cl3	0.711	-0.819	0.000
H4	-1.998	0.619	0.918
H5	-1.998	0.619	-0.918
H6	0.396	1.333	-0.880
H7	0.396	1.333	0.880

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4797	2.7298	1.0718	1.0718	2.1357	2.1357
C2	1.4797		1.8201	2.2117	2.2117	1.0762	1.0762
Cl3	2.7298	1.8201		3.2012	3.2012	2.3464	2.3464
H4	1.0718	2.2117	3.2012		1.8355	3.0778	2.4984
H5	1.0718	2.2117	3.2012	1.8355		2.4984	3.0778
H6	2.1357	1.0762	2.3464	3.0778	2.4984		1.7604
H7	2.1357	1.0762	2.3464	2.4984	3.0778	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.220	C1	C2	H6	112.395
C1	C2	H7	112.395	C2	C1	H4	119.322
C2	C1	H5	119.322	Cl3	C2	H6	105.313
Cl3	C2	H7	105.313	H4	C1	H5	117.796

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)

using model chemistry: ROHF/cc-pVTZ

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	-0.273
2	C	-0.045
3	Cl	-0.231
4	H	0.144
5	H	0.144
6	H	0.131
7	H	0.131

	x	y	z	Total
	-1.004	1.853	0.000	2.107
CHELPG
AIM
ESP

<r²>	73.471
(<r²>)^1/2	8.572

All results from a given calculation for CH2CH2Cl (2-chloroethyl radical)

using model chemistry: ROHF/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)