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	hartrees
Energy at 0K	-538.513030
Energy at 298.15K	-538.516317
HF Energy	-538.513030
Nuclear repulsion energy	94.674813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3115	4.18
2	A	3035	3001	9.04
3	A	2971	2938	12.25
4	A	2900	2868	24.21
5	A	1424	1408	3.26
6	A	1401	1385	8.85
7	A	1351	1336	6.70
8	A	1250	1236	37.40
9	A	1097	1085	5.79
10	A	1006	995	16.78
11	A	960	949	0.61
12	A	719	711	23.76
13	A	347	343	6.02
14	A	273	270	25.00
15	A	126	125	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.595	-0.048
C2	1.650	-0.263	0.006
Cl3	-1.116	-0.129	0.004
H4	0.450	1.669	0.121
H5	1.617	-1.058	-0.756
H6	2.550	0.344	-0.164
H7	1.766	-0.767	0.984

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4781	1.7233	1.0865	2.1456	2.1204	2.1585
C2	1.4781		2.7687	2.2765	1.1017	1.0988	1.1070
Cl3	1.7233	2.7687		2.3865	2.9851	3.6995	3.1097
H4	1.0865	2.2765	2.3865		3.0928	2.4985	2.8998
H5	2.1456	1.1017	2.9851	3.0928		1.7849	1.7706
H6	2.1204	1.0988	3.6995	2.4985	1.7849		1.7803
H7	2.1585	1.1070	3.1097	2.8998	1.7706	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.716	C1	C2	H6	109.867
C1	C2	H7	112.439	C2	C1	Cl3	119.531
C2	C1	H4	124.452	H5	C2	H6	108.421
H5	C2	H7	106.577	H6	C2	H7	107.633

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

using model chemistry: PBEPBEultrafine/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	-0.353
2	C	-0.512
3	Cl	-0.118
4	H	0.331
5	H	0.229
6	H	0.204
7	H	0.219

	x	y	z	Total
	1.471	0.304	0.162	1.510
CHELPG
AIM
ESP

	x	y	z
x	8.121	0.153	0.020
y	0.153	6.066	-0.082
z	0.020	-0.082	5.307

<r²>	76.232
(<r²>)^1/2	8.731

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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