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	hartrees
Energy at 0K	-538.816546
Energy at 298.15K	-538.819962
HF Energy	-538.816546
Nuclear repulsion energy	94.372063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3104	5.95
2	A	3096	2983	12.55
3	A	3047	2935	14.28
4	A	2972	2864	22.31
5	A	1484	1429	3.15
6	A	1465	1411	10.64
7	A	1415	1363	6.38
8	A	1299	1252	41.75
9	A	1115	1074	3.92
10	A	1038	1000	23.73
11	A	1005	968	0.68
12	A	715	689	33.67
13	A	370	357	17.15
14	A	307	296	22.57
15	A	151	145	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.599	-0.061
C2	1.655	-0.266	0.008
Cl3	-1.122	-0.128	0.005
H4	0.462	1.657	0.153
H5	1.612	-1.072	-0.730
H6	2.551	0.328	-0.183
H7	1.771	-0.739	0.993

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4791	1.7402	1.0792	2.1387	2.1144	2.1512
C2	1.4791		2.7803	2.2684	1.0936	1.0920	1.0993
Cl3	1.7402	2.7803		2.3906	2.9840	3.7059	3.1174
H4	1.0792	2.2684	2.3906		3.0908	2.4993	2.8574
H5	2.1387	1.0936	2.9840	3.0908		1.7728	1.7625
H6	2.1144	1.0920	3.7059	2.4993	1.7728		1.7693
H7	2.1512	1.0993	3.1174	2.8574	1.7625	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.591	C1	C2	H6	109.734
C1	C2	H7	112.258	C2	C1	Cl3	119.235
C2	C1	H4	124.178	H5	C2	H6	108.417
H5	C2	H7	106.983	H6	C2	H7	107.692

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

using model chemistry: B3LYPultrafine/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	-0.161
2	C	-0.327
3	Cl	-0.072
4	H	0.169
5	H	0.136
6	H	0.123
7	H	0.132

	x	y	z	Total
	1.566	0.325	0.246	1.618
CHELPG
AIM
ESP

	x	y	z
x	6.712	0.395	0.013
y	0.395	4.731	-0.042
z	0.013	-0.042	3.898

<r²>	76.583
(<r²>)^1/2	8.751

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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