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	hartrees
Energy at 0K	-116.962099
Energy at 298.15K	-116.966098
HF Energy	-116.468952
Nuclear repulsion energy	64.316755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3117	0.45
2	A'	3160	2995	20.28
3	A'	3089	2927	12.07
4	A'	3064	2904	26.50
5	A'	1702	1613	1.91
6	A'	1519	1439	7.33
7	A'	1445	1369	1.51
8	A'	1302	1234	1.08
9	A'	1146	1086	4.19
10	A'	951	901	0.67
11	A'	839	795	14.13
12	A'	418	396	6.53
13	A"	3128	2964	21.60
14	A"	1502	1423	6.29
15	A"	1084	1027	4.75
16	A"	825	781	2.27
17	A"	625	592	57.58
18	A"	185	175	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.449	0.000
C2	1.308	0.330	0.000
C3	-0.978	-0.696	0.000
H4	-0.431	1.453	0.000
H5	2.151	1.002	0.000
H6	-0.456	-1.652	0.000
H7	-1.621	-0.651	0.882
H8	-1.621	-0.651	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3130	1.5058	1.0926	2.2204	2.1501	2.1479	2.1479
C2	1.3130		2.5053	2.0700	1.0776	2.6534	3.2116	3.2116
C3	1.5058	2.5053		2.2174	3.5593	1.0891	1.0919	1.0919
H4	1.0926	2.0700	2.2174		2.6211	3.1051	2.5724	2.5724
H5	2.2204	1.0776	3.5593	2.6211		3.7198	4.2106	4.2106
H6	2.1501	2.6534	1.0891	3.1051	3.7198		1.7708	1.7708
H7	2.1479	3.2116	1.0919	2.5724	4.2106	1.7708		1.7630
H8	2.1479	3.2116	1.0919	2.5724	4.2106	1.7708	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.265	C1	C3	H6	110.882
C1	C3	H7	110.538	C1	C3	H8	110.538
C2	C1	C3	125.301	C2	C1	H4	118.451
C3	C1	H4	116.248	H6	C3	H7	108.561
H6	C3	H8	108.561	H7	C3	H8	107.667

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

using model chemistry: CCSD=FULL/TZVP

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

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