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	hartrees
Energy at 0K	-117.182238
Energy at 298.15K	-117.186202
HF Energy	-117.182238
Nuclear repulsion energy	64.228161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3134	1.67
2	A'	3157	3026	16.36
3	A'	3055	2927	13.78
4	A'	3045	2918	27.39
5	A'	1709	1638	2.08
6	A'	1491	1429	8.00
7	A'	1409	1351	1.28
8	A'	1274	1221	0.93
9	A'	1121	1074	7.49
10	A'	942	903	3.06
11	A'	812	778	16.20
12	A'	406	389	8.10
13	A"	3109	2980	20.81
14	A"	1491	1429	7.31
15	A"	1059	1015	0.67
16	A"	817	783	1.92
17	A"	615	589	57.32
18	A"	198	190	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.445	0.000
C2	1.309	0.338	0.000
C3	-0.977	-0.698	0.000
H4	-0.439	1.451	0.000
H5	2.158	1.009	0.000
H6	-0.459	-1.660	0.000
H7	-1.627	-0.654	0.881
H8	-1.627	-0.654	-0.881

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3135	1.5029	1.0982	2.2305	2.1539	2.1522	2.1522
C2	1.3135		2.5092	2.0731	1.0824	2.6676	3.2223	3.2223
C3	1.5029	2.5092		2.2150	3.5691	1.0922	1.0964	1.0964
H4	1.0982	2.0731	2.2150		2.6347	3.1109	2.5727	2.5727
H5	2.2305	1.0824	3.5691	2.6347		3.7380	4.2275	4.2275
H6	2.1539	2.6676	1.0922	3.1109	3.7380		1.7757	1.7757
H7	2.1522	3.2223	1.0964	2.5727	4.2275	1.7757		1.7624
H8	2.1522	3.2223	1.0964	2.5727	4.2275	1.7757	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.961	C1	C3	H6	111.208
C1	C3	H7	110.813	C1	C3	H8	110.813
C2	C1	C3	125.846	C2	C1	H4	118.267
C3	C1	H4	115.887	H6	C3	H7	108.450
H6	C3	H8	108.450	H7	C3	H8	106.965

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

using model chemistry: B3PW91/6-31G**

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	-0.119
2	C	-0.172
3	C	-0.413
4	H	0.131
5	H	0.141
6	H	0.147
7	H	0.143
8	H	0.143

	x	y	z	Total
	-0.535	0.440	0.000	0.693
CHELPG
AIM
ESP

	x	y	z
x	6.482	0.514	0.000
y	0.514	4.129	0.000
z	0.000	0.000	2.895

<r²>	51.130
(<r²>)^1/2	7.151

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

using model chemistry: B3PW91/6-31G**

States and conformations

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