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	hartrees
Energy at 0K	-116.578812
Energy at 298.15K	-116.582678
HF Energy	-116.578812
Nuclear repulsion energy	64.590299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3149	2.23
2	A'	3071	3037	5.92
3	A'	2964	2932	13.46
4	A'	2915	2884	9.62
5	A'	1685	1667	3.28
6	A'	1402	1387	14.39
7	A'	1326	1311	5.82
8	A'	1199	1186	1.96
9	A'	1077	1066	4.20
10	A'	918	908	7.66
11	A'	736	728	21.62
12	A'	386	382	11.57
13	A"	3026	2993	6.10
14	A"	1402	1387	10.03
15	A"	1006	995	0.90
16	A"	775	767	1.00
17	A"	585	579	68.07
18	A"	198	196	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.433	0.000
C2	1.296	0.343	0.000
C3	-0.967	-0.692	0.000
H4	-0.445	1.447	0.000
H5	2.166	0.996	0.000
H6	-0.449	-1.659	0.000
H7	-1.623	-0.645	0.883
H8	-1.623	-0.645	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.2995	1.4838	1.1078	2.2381	2.1390	2.1393	2.1393
C2	1.2995		2.4894	2.0619	1.0872	2.6557	3.2065	3.2065
C3	1.4838	2.4894		2.2023	3.5592	1.0969	1.1009	1.1009
H4	1.1078	2.0619	2.2023		2.6500	3.1059	2.5585	2.5585
H5	2.2381	1.0872	3.5592	2.6500		3.7258	4.2228	4.2228
H6	2.1390	2.6557	1.0969	3.1059	3.7258		1.7853	1.7853
H7	2.1393	3.2065	1.1009	2.5585	4.2228	1.7853		1.7659
H8	2.1393	3.2065	1.1009	2.5585	4.2228	1.7853	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	139.186	C1	C3	H6	111.076
C1	C3	H7	110.852	C1	C3	H8	110.852
C2	C1	C3	126.744	C2	C1	H4	117.632
C3	C1	H4	115.624	H6	C3	H7	108.636
H6	C3	H8	108.636	H7	C3	H8	106.647

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

using model chemistry: LSDA/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	-0.109
2	C	-0.220
3	C	-0.304
4	H	0.130
5	H	0.144
6	H	0.116
7	H	0.121
8	H	0.121

	x	y	z	Total
	-0.709	0.465	0.000	0.848
CHELPG
AIM
ESP

	x	y	z
x	7.481	0.552	0.000
y	0.552	5.189	0.000
z	0.000	0.000	3.910

<r²>	51.092
(<r²>)^1/2	7.148

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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