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	hartrees
Energy at 0K	-116.472302
Energy at 298.15K	-116.476426
HF Energy	-116.472302
Nuclear repulsion energy	64.432970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3042	1.61
2	A'	3241	2921	35.08
3	A'	3210	2892	9.45
4	A'	3153	2841	34.47
5	A'	1645	1482	2.86
6	A'	1585	1428	6.06
7	A'	1533	1381	1.61
8	A'	1344	1211	2.23
9	A'	1211	1091	5.39
10	A'	987	889	0.03
11	A'	899	810	12.54
12	A'	443	399	5.88
13	A"	3197	2880	33.60
14	A"	1599	1441	5.71
15	A"	1146	1033	3.12
16	A"	908	818	1.15
17	A"	649	585	52.78
18	A"	196	176	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.450	0.000
C2	1.313	0.319	0.000
C3	-0.980	-0.690	0.000
H4	-0.416	1.448	0.000
H5	2.135	1.004	0.000
H6	-0.471	-1.644	0.000
H7	-1.622	-0.643	0.874
H8	-1.622	-0.643	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3192	1.5028	1.0815	2.2056	2.1457	2.1416	2.1416
C2	1.3192		2.5050	2.0648	1.0697	2.6527	3.2093	3.2093
C3	1.5028	2.5050		2.2104	3.5454	1.0813	1.0849	1.0849
H4	1.0815	2.0648	2.2104		2.5895	3.0919	2.5664	2.5664
H5	2.2056	1.0697	3.5454	2.5895		3.7150	4.1935	4.1935
H6	2.1457	2.6527	1.0813	3.0919	3.7150		1.7574	1.7574
H7	2.1416	3.2093	1.0849	2.5664	4.1935	1.7574		1.7473
H8	2.1416	3.2093	1.0849	2.5664	4.1935	1.7574	1.7473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.547	C1	C3	H6	111.227
C1	C3	H7	110.668	C1	C3	H8	110.668
C2	C1	C3	125.039	C2	C1	H4	118.310
C3	C1	H4	116.651	H6	C3	H7	108.438
H6	C3	H8	108.438	H7	C3	H8	107.274

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

using model chemistry: ROHF/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	-0.119
2	C	-0.255
3	C	-0.246
4	H	0.155
5	H	0.172
6	H	0.103
7	H	0.095
8	H	0.095

	x	y	z	Total
	-0.511	0.438	0.000	0.673
CHELPG
AIM
ESP

<r²>	51.294
(<r²>)^1/2	7.162

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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