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	hartrees
Energy at 0K	-538.774848
Energy at 298.15K	-538.778313
HF Energy	-538.774848
Nuclear repulsion energy	94.707210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3107	5.26
2	A	3154	3023	7.45
3	A	3102	2972	10.93
4	A	3015	2889	18.68
5	A	1456	1396	2.93
6	A	1438	1378	9.62
7	A	1391	1333	7.56
8	A	1287	1233	40.77
9	A	1135	1088	4.55
10	A	1036	993	21.74
11	A	986	945	0.87
12	A	746	715	27.80
13	A	388	372	22.66
14	A	322	309	11.99
15	A	155	148	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.599	-0.069
C2	1.647	-0.265	0.009
Cl3	-1.114	-0.128	0.006
H4	0.454	1.662	0.171
H5	1.589	-1.096	-0.711
H6	2.548	0.325	-0.211
H7	1.774	-0.713	1.012

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4793	1.7245	1.0897	2.1419	2.1221	2.1558
C2	1.4793		2.7636	2.2721	1.1007	1.0993	1.1065
Cl3	1.7245	2.7636		2.3853	2.9590	3.6957	3.1136
H4	1.0897	2.2721	2.3853		3.1103	2.5134	2.8446
H5	2.1419	1.1007	2.9590	3.1103		1.7858	1.7746
H6	2.1221	1.0993	3.6957	2.5134	1.7858		1.7809
H7	2.1558	1.1065	3.1136	2.8446	1.7746	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.392	C1	C2	H6	109.888
C1	C2	H7	112.158	C2	C1	Cl3	119.022
C2	C1	H4	123.645	H5	C2	H6	108.531
H5	C2	H7	107.034	H6	C2	H7	107.681

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

using model chemistry: mPW1PW91/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	-0.174
2	C	-0.040
3	Cl	-0.069
4	H	0.083
5	H	0.069
6	H	0.062
7	H	0.069

	x	y	z	Total
	1.524	0.321	0.245	1.576
CHELPG
AIM
ESP

	x	y	z
x	6.265	0.376	-0.000
y	0.376	4.282	0.011
z	-0.000	0.011	3.206

<r²>	75.688
(<r²>)^1/2	8.700

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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