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	hartrees
Energy at 0K	-116.473405
Energy at 298.15K	-116.477515
HF Energy	-116.473405
Nuclear repulsion energy	64.446002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3055	1.14
2	A'	3243	2933	33.15
3	A'	3212	2905	8.29
4	A'	3155	2854	34.07
5	A'	1646	1489	3.20
6	A'	1585	1434	6.55
7	A'	1532	1386	1.70
8	A'	1345	1216	1.97
9	A'	1211	1096	4.84
10	A'	986	892	0.05
11	A'	898	813	12.01
12	A'	443	400	5.96
13	A"	3198	2893	29.61
14	A"	1599	1447	5.86
15	A"	1147	1038	3.78
16	A"	909	822	1.01
17	A"	649	587	54.50
18	A"	195	176	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.449	0.000
C2	1.312	0.320	0.000
C3	-0.980	-0.690	0.000
H4	-0.416	1.448	0.000
H5	2.134	1.005	0.000
H6	-0.471	-1.644	0.000
H7	-1.621	-0.643	0.874
H8	-1.621	-0.643	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3187	1.5026	1.0814	2.2051	2.1453	2.1409	2.1409
C2	1.3187		2.5048	2.0637	1.0696	2.6526	3.2085	3.2085
C3	1.5026	2.5048		2.2105	3.5451	1.0811	1.0847	1.0847
H4	1.0814	2.0637	2.2105		2.5882	3.0917	2.5660	2.5660
H5	2.2051	1.0696	3.5451	2.5882		3.7148	4.1926	4.1926
H6	2.1453	2.6526	1.0811	3.0917	3.7148		1.7573	1.7573
H7	2.1409	3.2085	1.0847	2.5660	4.1926	1.7573		1.7473
H8	2.1409	3.2085	1.0847	2.5660	4.1926	1.7573	1.7473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.564	C1	C3	H6	111.219
C1	C3	H7	110.640	C1	C3	H8	110.640
C2	C1	C3	125.070	C2	C1	H4	118.253
C3	C1	H4	116.677	H6	C3	H7	108.459
H6	C3	H8	108.459	H7	C3	H8	107.299

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

using model chemistry: HF/daug-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	0.657
2	C	-2.045
3	C	-1.130
4	H	0.778
5	H	0.759
6	H	0.404
7	H	0.289
8	H	0.289

	x	y	z	Total
	-0.537	0.425	0.000	0.684
CHELPG
AIM
ESP

	x	y	z
x	6.846	0.416	0.000
y	0.416	4.972	0.000
z	0.000	0.000	4.459

<r²>	51.332
(<r²>)^1/2	7.165

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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