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	hartrees
Energy at 0K	-538.789524
Energy at 298.15K	-538.793093
HF Energy	-538.789524
Nuclear repulsion energy	92.847542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3062	2.87
2	A'	3108	3016	9.44
3	A'	1481	1437	0.37
4	A'	1446	1403	4.65
5	A'	1199	1163	9.13
6	A'	1104	1071	10.60
7	A'	694	674	67.29
8	A'	490	476	44.05
9	A'	298	289	14.49
10	A"	3271	3174	3.87
11	A"	3180	3086	1.13
12	A"	1237	1201	0.38
13	A"	1037	1006	0.52
14	A"	781	757	1.05
15	A"	244	236	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.850	0.000
C2	0.000	0.900	0.000
Cl3	0.700	-0.863	0.000
H4	-2.007	0.747	0.935
H5	-2.007	0.747	-0.935
H6	0.431	1.341	-0.903
H7	0.431	1.341	0.903

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4598	2.7563	1.0889	1.0889	2.1515	2.1515
C2	1.4598		1.8978	2.2197	2.2197	1.0931	1.0931
Cl3	2.7563	1.8978		3.2858	3.2858	2.3971	2.3971
H4	1.0889	2.2197	3.2858		1.8701	3.1108	2.5101
H5	1.0889	2.2197	3.2858	1.8701		2.5101	3.1108
H6	2.1515	1.0931	2.3971	3.1108	2.5101		1.8053
H7	2.1515	1.0931	2.3971	2.5101	3.1108	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.668	C1	C2	H6	114.101
C1	C2	H7	114.101	C2	C1	H4	120.432
C2	C1	H5	120.432	Cl3	C2	H6	103.233
Cl3	C2	H7	103.233	H4	C1	H5	118.353

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

using model chemistry: B3LYPultrafine/aug-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	0.939
2	C	0.388
3	Cl	-0.138
4	H	-0.392
5	H	-0.392
6	H	-0.203
7	H	-0.203

	x	y	z	Total
	-1.068	1.997	0.000	2.264
CHELPG
AIM
ESP

	x	y	z
x	7.212	-1.410	0.000
y	-1.410	7.017	0.000
z	0.000	0.000	5.300

<r²>	75.757
(<r²>)^1/2	8.704

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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