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	hartrees
Energy at 0K	-117.140623
Energy at 298.15K	-117.144512
HF Energy	-117.140623
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3133	4.75
2	A'	3086	3025	23.82
3	A'	2979	2921	30.10
4	A'	2966	2908	29.13
5	A'	1663	1630	2.46
6	A'	1485	1456	6.75
7	A'	1400	1373	0.69
8	A'	1261	1236	0.70
9	A'	1101	1079	8.90
10	A'	924	906	1.61
11	A'	794	778	18.03
12	A'	393	385	8.06
13	A"	3033	2974	29.59
14	A"	1485	1456	6.06
15	A"	1047	1026	0.57
16	A"	763	748	1.12
17	A"	592	581	55.65
18	A"	197	193	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.448	0.000
C2	1.315	0.341	0.000
C3	-0.980	-0.703	0.000
H4	-0.452	1.456	0.000
H5	2.167	1.018	0.000
H6	-0.458	-1.669	0.000
H7	-1.634	-0.660	0.886
H8	-1.634	-0.660	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3199	1.5122	1.1046	2.2405	2.1660	2.1641	2.1641
C2	1.3199		2.5219	2.0900	1.0878	2.6804	3.2384	3.2384
C3	1.5122	2.5219		2.2230	3.5870	1.0976	1.1022	1.1022
H4	1.1046	2.0900	2.2230		2.6554	3.1249	2.5804	2.5804
H5	2.2405	1.0878	3.5870	2.6554		3.7562	4.2484	4.2484
H6	2.1660	2.6804	1.0976	3.1249	3.7562		1.7852	1.7852
H7	2.1641	3.2384	1.1022	2.5804	4.2484	1.7852		1.7718
H8	2.1641	3.2384	1.1022	2.5804	4.2484	1.7852	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	135.680	C1	C3	H6	111.058
C1	C3	H7	110.862	C1	C3	H8	110.862
C2	C1	C3	125.371	C2	C1	H4	118.499
C3	C1	H4	116.130	H6	C3	H7	108.443
H6	C3	H8	108.443	H7	C3	H8	107.037

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

using model chemistry: B97D3/6-31G*

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	-0.096
2	C	-0.209
3	C	-0.488
4	H	0.143
5	H	0.156
6	H	0.169
7	H	0.162
8	H	0.162

	x	y	z	Total
	-0.556	0.442	0.000	0.710
CHELPG
AIM
ESP

	x	y	z
x	6.566	0.552	0.000
y	0.552	4.188	0.000
z	0.000	0.000	2.877

<r²>	51.582
(<r²>)^1/2	7.182

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

using model chemistry: B97D3/6-31G*

States and conformations

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