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	hartrees
Energy at 0K	-117.091359
Energy at 298.15K	-117.095333
HF Energy	-117.091359
Nuclear repulsion energy	64.392586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3126	1.21
2	A'	3152	3021	19.70
3	A'	3052	2926	17.30
4	A'	3046	2919	27.19
5	A'	1711	1640	2.67
6	A'	1498	1436	12.19
7	A'	1415	1356	3.16
8	A'	1279	1226	1.53
9	A'	1127	1080	6.30
10	A'	947	908	3.17
11	A'	812	779	17.95
12	A'	409	392	8.73
13	A"	3108	2979	22.54
14	A"	1498	1436	10.26
15	A"	1066	1021	1.56
16	A"	820	786	1.96
17	A"	614	589	71.10
18	A"	197	189	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
C2	1.304	0.340	0.000
C3	-0.972	-0.698	0.000
H4	-0.439	1.448	0.000
H5	2.149	1.017	0.000
H6	-0.457	-1.660	0.000
H7	-1.623	-0.655	0.880
H8	-1.623	-0.655	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3083	1.4983	1.0977	2.2240	2.1507	2.1474	2.1474
C2	1.3083		2.5022	2.0655	1.0816	2.6648	3.2145	3.2145
C3	1.4983	2.5022		2.2115	3.5608	1.0910	1.0950	1.0950
H4	1.0977	2.0655	2.2115		2.6232	3.1078	2.5689	2.5689
H5	2.2240	1.0816	3.5608	2.6232		3.7349	4.2180	4.2180
H6	2.1507	2.6648	1.0910	3.1078	3.7349		1.7728	1.7728
H7	2.1474	3.2145	1.0950	2.5689	4.2180	1.7728		1.7595
H8	2.1474	3.2145	1.0950	2.5689	4.2180	1.7728	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.845	C1	C3	H6	111.346
C1	C3	H7	110.835	C1	C3	H8	110.835
C2	C1	C3	125.998	C2	C1	H4	118.027
C3	C1	H4	115.975	H6	C3	H7	108.379
H6	C3	H8	108.379	H7	C3	H8	106.915

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

using model chemistry: PBE1PBE/6-311G*

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	-0.229
2	C	-0.243
3	C	-0.685
4	H	0.215
5	H	0.234
6	H	0.239
7	H	0.235
8	H	0.235

	x	y	z	Total
	-0.557	0.506	0.000	0.753
CHELPG
AIM
ESP

	x	y	z
x	6.771	0.478	0.000
y	0.478	4.413	0.000
z	0.000	0.000	3.259

<r²>	51.217
(<r²>)^1/2	7.157

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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