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	hartrees
Energy at 0K	-117.217389
Energy at 298.15K	-117.221321
HF Energy	-117.217389
Nuclear repulsion energy	64.444624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3120	0.48
2	A'	3158	3016	15.96
3	A'	3065	2927	10.82
4	A'	3053	2916	24.90
5	A'	1711	1634	2.68
6	A'	1490	1423	11.70
7	A'	1415	1351	2.11
8	A'	1285	1228	1.53
9	A'	1122	1071	5.79
10	A'	945	902	2.07
11	A'	807	771	17.40
12	A'	412	393	8.53
13	A"	3116	2975	17.16
14	A"	1491	1424	9.78
15	A"	1065	1017	2.59
16	A"	838	800	4.34
17	A"	620	592	70.39
18	A"	158	151	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.447	0.000
C2	1.300	0.334	0.000
C3	-0.971	-0.699	0.000
H4	-0.429	1.452	0.000
H5	2.138	1.019	0.000
H6	-0.450	-1.655	0.000
H7	-1.617	-0.654	0.880
H8	-1.617	-0.654	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3053	1.5019	1.0924	2.2129	2.1500	2.1453	2.1453
C2	1.3053		2.4953	2.0590	1.0818	2.6500	3.2036	3.2036
C3	1.5019	2.4953		2.2177	3.5518	1.0893	1.0927	1.0927
H4	1.0924	2.0590	2.2177		2.6028	3.1071	2.5732	2.5732
H5	2.2129	1.0818	3.5518	2.6028		3.7215	4.2039	4.2039
H6	2.1500	2.6500	1.0893	3.1071	3.7215		1.7717	1.7717
H7	2.1453	3.2036	1.0927	2.5732	4.2039	1.7717		1.7606
H8	2.1453	3.2036	1.0927	2.5732	4.2039	1.7717	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	135.750	C1	C3	H6	111.142
C1	C3	H7	110.557	C1	C3	H8	110.557
C2	C1	C3	125.323	C2	C1	H4	118.081
C3	C1	H4	116.596	H6	C3	H7	108.568
H6	C3	H8	108.568	H7	C3	H8	107.337

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

using model chemistry: wB97X-D/TZVP

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	-0.134
2	C	-0.192
3	C	-0.345
4	H	0.144
5	H	0.137
6	H	0.138
7	H	0.126
8	H	0.126

	x	y	z	Total
	-0.631	0.498	0.000	0.804
CHELPG
AIM
ESP

	x	y	z
x	7.198	0.390	0.000
y	0.390	4.661	0.000
z	0.000	0.000	3.913

<r²>	51.237
(<r²>)^1/2	7.158

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

using model chemistry: wB97X-D/TZVP

States and conformations

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