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	hartrees
Energy at 0K	-116.433098
Energy at 298.15K	-116.437201
HF Energy	-116.433098
Nuclear repulsion energy	64.193211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	2935	3.14
2	A'	3283	2810	39.04
3	A'	3256	2787	10.37
4	A'	3195	2735	36.78
5	A'	1657	1418	3.54
6	A'	1601	1371	4.48
7	A'	1558	1333	1.68
8	A'	1354	1159	1.39
9	A'	1223	1047	4.50
10	A'	997	853	0.03
11	A'	911	779	11.24
12	A'	446	381	5.36
13	A"	3241	2774	33.06
14	A"	1623	1389	6.06
15	A"	1153	986	4.27
16	A"	899	770	0.91
17	A"	645	552	62.12
18	A"	186	159	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	1.322	0.312	0.000
C3	-0.987	-0.686	0.000
H4	-0.413	1.453	0.000
H5	2.145	0.998	0.000
H6	-0.482	-1.645	0.000
H7	-1.629	-0.638	0.875
H8	-1.629	-0.638	-0.875

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3293	1.5062	1.0832	2.2136	2.1513	2.1468	2.1468
C2	1.3293		2.5154	2.0769	1.0713	2.6616	3.2217	3.2217
C3	1.5062	2.5154		2.2144	3.5560	1.0835	1.0866	1.0866
H4	1.0832	2.0769	2.2144		2.5991	3.0984	2.5723	2.5723
H5	2.2136	1.0713	3.5560	2.5991		3.7263	4.2059	4.2059
H6	2.1513	2.6616	1.0835	3.0984	3.7263		1.7593	1.7593
H7	2.1468	3.2217	1.0866	2.5723	4.2059	1.7593		1.7501
H8	2.1468	3.2217	1.0866	2.5723	4.2059	1.7593	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.194	C1	C3	H6	111.294
C1	C3	H7	110.742	C1	C3	H8	110.742
C2	C1	C3	124.910	C2	C1	H4	118.474
C3	C1	H4	116.616	H6	C3	H7	108.322
H6	C3	H8	108.322	H7	C3	H8	107.280

All results from a given calculation for CH₃CHCH (1-propenyl radical)

using model chemistry: ROHF/6-31+G**

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	-0.030
2	C	-0.268
3	C	-0.727
4	H	0.209
5	H	0.208
6	H	0.207
7	H	0.200
8	H	0.200

	x	y	z	Total
	-0.506	0.483	0.000	0.699
CHELPG
AIM
ESP

<r²>	51.724
(<r²>)^1/2	7.192

All results from a given calculation for CH3CHCH (1-propenyl radical)

using model chemistry: ROHF/6-31+G**

States and conformations

All results from a given calculation for CH₃CHCH (1-propenyl radical)