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	hartrees
Energy at 0K	-117.058544
Energy at 298.15K	-117.062670
HF Energy	-116.478214
Nuclear repulsion energy	65.140227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3188	2.09
2	A'	3206	3066	7.75
3	A'	3117	2981	6.10
4	A'	3092	2957	17.31
5	A'	1983	1897	12.37
6	A'	1508	1443	11.80
7	A'	1416	1355	2.67
8	A'	1296	1239	1.66
9	A'	1140	1091	3.42
10	A'	959	917	4.99
11	A'	820	784	14.71
12	A'	419	401	9.28
13	A"	3171	3033	8.14
14	A"	1508	1443	7.94
15	A"	1114	1066	3.80
16	A"	963	921	10.47
17	A"	680	650	64.48
18	A"	228	218	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.438	0.000
C2	1.276	0.362	0.000
C3	-0.953	-0.711	0.000
H4	-0.441	1.433	0.000
H5	2.113	1.032	0.000
H6	-0.421	-1.655	0.000
H7	-1.595	-0.669	0.875
H8	-1.595	-0.669	-0.875

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.2784	1.4929	1.0886	2.1954	2.1342	2.1291	2.1291
C2	1.2784		2.4743	2.0239	1.0722	2.6358	3.1733	3.1733
C3	1.4929	2.4743		2.2044	3.5274	1.0829	1.0859	1.0859
H4	1.0886	2.0239	2.2044		2.5861	3.0874	2.5520	2.5520
H5	2.1954	1.0722	3.5274	2.5861		3.6933	4.1723	4.1723
H6	2.1342	2.6358	1.0829	3.0874	3.6933		1.7648	1.7648
H7	2.1291	3.1733	1.0859	2.5520	4.1723	1.7648		1.7505
H8	2.1291	3.1733	1.0859	2.5520	4.1723	1.7648	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.957	C1	C3	H6	110.897
C1	C3	H7	110.304	C1	C3	H8	110.304
C2	C1	C3	126.287	C2	C1	H4	117.310
C3	C1	H4	116.403	H6	C3	H7	108.918
H6	C3	H8	108.918	H7	C3	H8	107.415

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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: MP2=FULL/aug-cc-pVQZ

States and conformations

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