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	hartrees
Energy at 0K	-117.220562
Energy at 298.15K	-117.224542
HF Energy	-117.220562
Nuclear repulsion energy	64.433252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3129	0.52
2	A'	3152	3016	17.04
3	A'	3053	2921	12.82
4	A'	3047	2915	26.05
5	A'	1706	1632	2.79
6	A'	1485	1421	11.41
7	A'	1404	1343	2.42
8	A'	1274	1218	1.62
9	A'	1120	1071	6.00
10	A'	944	903	3.41
11	A'	803	768	17.40
12	A'	409	391	8.50
13	A"	3108	2973	19.88
14	A"	1485	1421	9.18
15	A"	1062	1016	1.63
16	A"	832	796	2.10
17	A"	619	592	67.14
18	A"	195	187	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	-0.698	0.000
H4	-0.437	1.448	0.000
H5	2.154	1.003	0.000
H6	-0.456	-1.657	0.000
H7	-1.621	-0.652	0.880
H8	-1.621	-0.652	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3073	1.4992	1.0957	2.2256	2.1484	2.1451	2.1451
C2	1.3073		2.5012	2.0632	1.0792	2.6602	3.2108	3.2108
C3	1.4992	2.5012		2.2113	3.5596	1.0897	1.0937	1.0937
H4	1.0957	2.0632	2.2113		2.6287	3.1045	2.5662	2.5662
H5	2.2256	1.0792	3.5596	2.6287		3.7262	4.2151	4.2151
H6	2.1484	2.6602	1.0897	3.1045	3.7262		1.7726	1.7726
H7	2.1451	3.2108	1.0937	2.5662	4.2151	1.7726		1.7592
H8	2.1451	3.2108	1.0937	2.5662	4.2151	1.7726	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.478	C1	C3	H6	111.188
C1	C3	H7	110.672	C1	C3	H8	110.672
C2	C1	C3	125.917	C2	C1	H4	118.050
C3	C1	H4	116.032	H6	C3	H7	108.555
H6	C3	H8	108.555	H7	C3	H8	107.072

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

using model chemistry: mPW1PW91/6-311G**

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	-0.207
2	C	-0.142
3	C	-0.313
4	H	0.129
5	H	0.138
6	H	0.132
7	H	0.132
8	H	0.132

	x	y	z	Total
	-0.565	0.466	0.000	0.732
CHELPG
AIM
ESP

	x	y	z
x	6.827	0.484	0.000
y	0.484	4.462	0.000
z	0.000	0.000	3.329

<r²>	51.115
(<r²>)^1/2	7.149

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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