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	hartrees
Energy at 0K	-117.269186
Energy at 298.15K	-117.273157
HF Energy	-117.269186
Nuclear repulsion energy	64.418307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3133	0.32
2	A'	3114	3010	16.74
3	A'	3023	2922	22.39
4	A'	3007	2907	16.93
5	A'	1686	1630	3.17
6	A'	1485	1436	9.88
7	A'	1407	1360	1.46
8	A'	1275	1232	1.43
9	A'	1109	1073	6.00
10	A'	932	901	1.87
11	A'	792	765	18.76
12	A'	410	396	8.75
13	A"	3067	2965	19.19
14	A"	1485	1435	6.63
15	A"	1065	1030	1.97
16	A"	816	788	1.72
17	A"	613	592	61.14
18	A"	196	190	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
C2	1.301	0.354	0.000
C3	-0.970	-0.707	0.000
H4	-0.448	1.441	0.000
H5	2.150	1.018	0.000
H6	-0.450	-1.663	0.000
H7	-1.618	-0.663	0.878
H8	-1.618	-0.663	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3042	1.5038	1.0951	2.2256	2.1524	2.1476	2.1476
C2	1.3042		2.5070	2.0599	1.0774	2.6709	3.2141	3.2141
C3	1.5038	2.5070		2.2105	3.5651	1.0883	1.0924	1.0924
H4	1.0951	2.0599	2.2105		2.6326	3.1038	2.5629	2.5629
H5	2.2256	1.0774	3.5651	2.6326		3.7342	4.2187	4.2187
H6	2.1524	2.6709	1.0883	3.1038	3.7342		1.7707	1.7707
H7	2.1476	3.2141	1.0924	2.5629	4.2187	1.7707		1.7566
H8	2.1476	3.2141	1.0924	2.5629	4.2187	1.7707	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.095	C1	C3	H6	111.261
C1	C3	H7	110.628	C1	C3	H8	110.628
C2	C1	C3	126.308	C2	C1	H4	118.047
C3	C1	H4	115.645	H6	C3	H7	108.586
H6	C3	H8	108.586	H7	C3	H8	107.023

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.078
2	C	-0.222
3	C	-0.257
4	H	0.118
5	H	0.138
6	H	0.102
7	H	0.100
8	H	0.100

	x	y	z	Total
	-0.609	0.441	0.000	0.752
CHELPG
AIM
ESP

	x	y	z
x	7.200	0.544	0.000
y	0.544	4.944	0.000
z	0.000	0.000	3.824

<r²>	51.421
(<r²>)^1/2	7.171

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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