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	hartrees
Energy at 0K	-117.123193
Energy at 298.15K	-117.127167
HF Energy	-117.123193
Nuclear repulsion energy	64.533599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3139	0.28
2	A'	3143	3023	12.60
3	A'	3044	2928	14.37
4	A'	3038	2922	18.75
5	A'	1701	1636	4.61
6	A'	1475	1419	11.79
7	A'	1397	1344	2.35
8	A'	1267	1218	1.23
9	A'	1116	1073	4.41
10	A'	940	904	3.76
11	A'	793	762	16.51
12	A'	405	390	8.90
13	A"	3098	2980	12.87
14	A"	1475	1419	7.77
15	A"	1060	1019	2.49
16	A"	828	796	1.85
17	A"	616	593	63.06
18	A"	196	189	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
C2	1.301	0.342	0.000
C3	-0.971	-0.697	0.000
H4	-0.436	1.445	0.000
H5	2.153	1.003	0.000
H6	-0.456	-1.656	0.000
H7	-1.620	-0.650	0.878
H8	-1.620	-0.650	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3045	1.4956	1.0953	2.2253	2.1454	2.1409	2.1409
C2	1.3045		2.4983	2.0574	1.0784	2.6602	3.2069	3.2069
C3	1.4956	2.4983		2.2082	3.5567	1.0889	1.0928	1.0928
H4	1.0953	2.0574	2.2082		2.6264	3.1014	2.5617	2.5617
H5	2.2253	1.0784	3.5567	2.6264		3.7248	4.2114	4.2114
H6	2.1454	2.6602	1.0889	3.1014	3.7248		1.7719	1.7719
H7	2.1409	3.2069	1.0928	2.5617	4.2114	1.7719		1.7567
H8	2.1409	3.2069	1.0928	2.5617	4.2114	1.7719	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.889	C1	C3	H6	111.241
C1	C3	H7	110.637	C1	C3	H8	110.637
C2	C1	C3	126.167	C2	C1	H4	117.771
C3	C1	H4	116.062	H6	C3	H7	108.611
H6	C3	H8	108.611	H7	C3	H8	106.972

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

using model chemistry: HSEh1PBE/aug-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	0.006
2	C	-0.795
3	C	-0.585
4	H	0.270
5	H	0.448
6	H	0.208
7	H	0.224
8	H	0.224

	x	y	z	Total
	-0.643	0.431	0.000	0.774
CHELPG
AIM
ESP

	x	y	z
x	7.524	0.490	0.000
y	0.490	5.465	0.000
z	0.000	0.000	4.682

<r²>	51.202
(<r²>)^1/2	7.156

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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