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	hartrees
Energy at 0K	-537.552168
Energy at 298.15K	-537.555901
HF Energy	-537.552168
Nuclear repulsion energy	94.175520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2986	6.44
2	A'	3264	2966	21.03
3	A'	1623	1474	1.06
4	A'	1578	1434	2.01
5	A'	1388	1261	35.89
6	A'	1126	1023	8.43
7	A'	702	638	127.98
8	A'	615	559	2.65
9	A'	332	301	12.50
10	A"	3397	3086	9.62
11	A"	3327	3022	4.60
12	A"	1365	1240	0.06
13	A"	1156	1050	1.09
14	A"	837	760	0.67
15	A"	227	206	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.475	0.823	0.000
C2	0.000	0.865	0.000
Cl3	0.709	-0.831	0.000
H4	-2.004	0.671	0.922
H5	-2.004	0.671	-0.922
H6	0.401	1.333	-0.882
H7	0.401	1.333	0.882

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4759	2.7400	1.0733	1.0733	2.1354	2.1354
C2	1.4759		1.8381	2.2145	2.2145	1.0765	1.0765
Cl3	2.7400	1.8381		3.2355	3.2355	2.3575	2.3575
H4	1.0733	2.2145	3.2355		1.8430	3.0787	2.4952
H5	1.0733	2.2145	3.2355	1.8430		2.4952	3.0787
H6	2.1354	1.0765	2.3575	3.0787	2.4952		1.7645
H7	2.1354	1.0765	2.3575	2.4952	3.0787	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.066	C1	C2	H6	112.631
C1	C2	H7	112.631	C2	C1	H4	119.780
C2	C1	H5	119.780	Cl3	C2	H6	104.940
Cl3	C2	H7	104.940	H4	C1	H5	118.307

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

using model chemistry: HF/TZVP

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	-0.216
2	C	-0.004
3	Cl	-0.222
4	H	0.110
5	H	0.110
6	H	0.111
7	H	0.111

	x	y	z	Total
	-1.057	2.021	0.000	2.281
CHELPG
AIM
ESP

	x	y	z
x	4.960	-1.008	0.000
y	-1.008	5.274	0.000
z	0.000	0.000	3.923

<r²>	74.145
(<r²>)^1/2	8.611

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

using model chemistry: HF/TZVP

States and conformations

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