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	hartrees
Energy at 0K	-116.548428
Energy at 298.15K	-116.552461
HF Energy	-116.548428
Nuclear repulsion energy	64.223372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3133	1.65
2	A'	3170	3026	12.18
3	A'	3076	2936	7.61
4	A'	3065	2926	19.62
5	A'	1707	1629	0.31
6	A'	1550	1479	11.47
7	A'	1457	1391	6.13
8	A'	1327	1267	2.46
9	A'	1141	1089	13.25
10	A'	957	913	0.93
11	A'	828	790	15.72
12	A'	427	408	8.29
13	A"	3124	2982	16.74
14	A"	1555	1484	11.75
15	A"	1103	1053	0.07
16	A"	869	830	0.70
17	A"	634	606	77.56
18	A"	192	183	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.455	0.000
C2	1.306	0.330	0.000
C3	-0.976	-0.699	0.000
H4	-0.450	1.453	0.000
H5	2.157	0.995	0.000
H6	-0.444	-1.653	0.000
H7	-1.621	-0.655	0.885
H8	-1.621	-0.655	-0.885

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3116	1.5111	1.0955	2.2235	2.1542	2.1546	2.1546
C2	1.3116		2.5030	2.0843	1.0799	2.6452	3.2125	3.2125
C3	1.5111	2.5030		2.2158	3.5614	1.0922	1.0963	1.0963
H4	1.0955	2.0843	2.2158		2.6469	3.1067	2.5689	2.5689
H5	2.2235	1.0799	3.5614	2.6469		3.7121	4.2165	4.2165
H6	2.1542	2.6452	1.0922	3.1067	3.7121		1.7792	1.7792
H7	2.1546	3.2125	1.0963	2.5689	4.2165	1.7792		1.7704
H8	2.1546	3.2125	1.0963	2.5689	4.2165	1.7792	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.573	C1	C3	H6	110.655
C1	C3	H7	110.441	C1	C3	H8	110.441
C2	C1	C3	124.787	C2	C1	H4	119.696
C3	C1	H4	115.517	H6	C3	H7	108.771
H6	C3	H8	108.771	H7	C3	H8	107.686

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

using model chemistry: mPW1PW91/3-21G

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	-0.306
2	C	-0.179
3	C	-0.662
4	H	0.229
5	H	0.224
6	H	0.235
7	H	0.229
8	H	0.229

	x	y	z	Total
	-0.512	0.486	0.000	0.706
CHELPG
AIM
ESP

	x	y	z
x	6.059	0.447	0.000
y	0.447	3.716	0.000
z	0.000	0.000	2.464

<r²>	51.130
(<r²>)^1/2	7.151

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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