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	hartrees
Energy at 0K	-117.110030
Energy at 298.15K	-117.114008
HF Energy	-117.110030
Nuclear repulsion energy	64.410082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3136	0.46
2	A'	3147	3023	16.60
3	A'	3046	2926	13.56
4	A'	3040	2920	25.02
5	A'	1705	1637	2.86
6	A'	1479	1421	11.59
7	A'	1399	1343	2.67
8	A'	1268	1218	1.68
9	A'	1117	1073	6.01
10	A'	942	905	3.71
11	A'	799	767	17.81
12	A'	408	391	8.64
13	A"	3102	2980	19.35
14	A"	1479	1421	9.41
15	A"	1058	1016	1.60
16	A"	828	795	2.02
17	A"	618	593	67.56
18	A"	198	190	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.443	0.000
C2	1.303	0.339	0.000
C3	-0.973	-0.697	0.000
H4	-0.437	1.449	0.000
H5	2.156	1.002	0.000
H6	-0.456	-1.657	0.000
H7	-1.623	-0.651	0.880
H8	-1.623	-0.651	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3076	1.4987	1.0971	2.2278	2.1488	2.1459	2.1459
C2	1.3076		2.5013	2.0644	1.0803	2.6605	3.2121	3.2121
C3	1.4987	2.5013		2.2120	3.5611	1.0909	1.0949	1.0949
H4	1.0971	2.0644	2.2120		2.6317	3.1063	2.5675	2.5675
H5	2.2278	1.0803	3.5611	2.6317		3.7273	4.2177	4.2177
H6	2.1488	2.6605	1.0909	3.1063	3.7273		1.7746	1.7746
H7	2.1459	3.2121	1.0949	2.5675	4.2177	1.7746		1.7608
H8	2.1459	3.2121	1.0949	2.5675	4.2177	1.7746	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.589	C1	C3	H6	111.172
C1	C3	H7	110.695	C1	C3	H8	110.695
C2	C1	C3	125.938	C2	C1	H4	118.030
C3	C1	H4	116.032	H6	C3	H7	108.555
H6	C3	H8	108.555	H7	C3	H8	107.041

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

using model chemistry: HSEh1PBE/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	-0.204
2	C	-0.144
3	C	-0.321
4	H	0.129
5	H	0.139
6	H	0.133
7	H	0.134
8	H	0.134

	x	y	z	Total
	-0.566	0.471	0.000	0.736
CHELPG
AIM
ESP

	x	y	z
x	6.854	0.488	0.000
y	0.488	4.490	0.000
z	0.000	0.000	3.340

<r²>	51.171
(<r²>)^1/2	7.153

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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