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	hartrees
Energy at 0K	-115.895905
Energy at 298.15K	-115.899842
HF Energy	-115.895905
Nuclear repulsion energy	64.207683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3133	1.05
2	A'	3091	3035	6.09
3	A'	2979	2926	10.55
4	A'	2935	2882	8.85
5	A'	1689	1658	0.26
6	A'	1481	1454	14.40
7	A'	1386	1361	11.42
8	A'	1263	1240	3.08
9	A'	1096	1076	13.50
10	A'	941	924	4.22
11	A'	772	758	20.69
12	A'	407	400	10.99
13	A"	3042	2987	9.13
14	A"	1487	1460	14.80
15	A"	1051	1032	0.08
16	A"	808	794	0.12
17	A"	605	594	81.12
18	A"	200	196	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.447	0.000
C2	1.303	0.333	0.000
C3	-0.973	-0.694	0.000
H4	-0.463	1.456	0.000
H5	2.174	0.989	0.000
H6	-0.438	-1.657	0.000
H7	-1.626	-0.650	0.892
H8	-1.626	-0.650	-0.892

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3080	1.4999	1.1100	2.2407	2.1494	2.1551	2.1551
C2	1.3080		2.4972	2.0927	1.0905	2.6442	3.2160	3.2160
C3	1.4999	2.4972		2.2100	3.5691	1.1017	1.1061	1.1061
H4	1.1100	2.0927	2.2100		2.6782	3.1133	2.5662	2.5662
H5	2.2407	1.0905	3.5691	2.6782		3.7182	4.2339	4.2339
H6	2.1494	2.6442	1.1017	3.1133	3.7182		1.7947	1.7947
H7	2.1551	3.2160	1.1061	2.5662	4.2339	1.7947		1.7831
H8	2.1551	3.2160	1.1061	2.5662	4.2339	1.7947	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.024	C1	C3	H6	110.487
C1	C3	H7	110.668	C1	C3	H8	110.668
C2	C1	C3	125.443	C2	C1	H4	119.652
C3	C1	H4	114.906	H6	C3	H7	108.758
H6	C3	H8	108.758	H7	C3	H8	107.417

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

using model chemistry: LSDA/3-21G*

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	-0.283
2	C	-0.174
3	C	-0.672
4	H	0.220
5	H	0.211
6	H	0.235
7	H	0.231
8	H	0.231

	x	y	z	Total
	-0.604	0.501	0.000	0.785
CHELPG
AIM
ESP

	x	y	z
x	6.229	0.482	0.000
y	0.482	3.880	0.000
z	0.000	0.000	2.524

<r²>	51.095
(<r²>)^1/2	7.148

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

using model chemistry: LSDA/3-21G*

States and conformations

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