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	hartrees
Energy at 0K	-538.749224
Energy at 298.15K	-538.752589
HF Energy	-538.749224
Nuclear repulsion energy	95.102348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3113	4.23
2	A	3109	3001	9.56
3	A	3055	2948	11.77
4	A	2985	2880	20.39
5	A	1472	1421	3.39
6	A	1452	1401	9.24
7	A	1400	1351	6.89
8	A	1294	1248	38.27
9	A	1122	1083	4.56
10	A	1038	1002	17.76
11	A	993	959	0.54
12	A	738	712	24.49
13	A	358	346	8.01
14	A	289	279	22.85
15	A	134	130	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.444	0.594	-0.052
C2	1.645	-0.262	0.006
Cl3	-1.111	-0.128	0.004
H4	0.449	1.658	0.129
H5	1.607	-1.058	-0.743
H6	2.538	0.339	-0.173
H7	1.760	-0.749	0.984

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4755	1.7151	1.0792	2.1345	2.1127	2.1463
C2	1.4755		2.7588	2.2648	1.0933	1.0912	1.0983
Cl3	1.7151	2.7588		2.3744	2.9676	3.6826	3.0961
H4	1.0792	2.2648	2.3744		3.0776	2.4885	2.8708
H5	2.1345	1.0933	2.9676	3.0776		1.7723	1.7605
H6	2.1127	1.0912	3.6826	2.4885	1.7723		1.7684
H7	2.1463	1.0983	3.0961	2.8708	1.7605	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.520	C1	C2	H6	109.894
C1	C2	H7	112.173	C2	C1	Cl3	119.501
C2	C1	H4	124.143	H5	C2	H6	108.451
H5	C2	H7	106.896	H6	C2	H7	107.742

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

using model chemistry: B3PW91/aug-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	-0.348
2	C	-0.522
3	Cl	-0.167
4	H	0.336
5	H	0.250
6	H	0.211
7	H	0.240

	x	y	z	Total
	1.530	0.344	0.171	1.578
CHELPG
AIM
ESP

	x	y	z
x	7.626	0.187	0.008
y	0.187	5.744	-0.061
z	0.008	-0.061	5.050

<r²>	75.534
(<r²>)^1/2	8.691

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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