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	hartrees
Energy at 0K	-117.112443
Energy at 298.15K	-117.116415
HF Energy	-117.112443
Nuclear repulsion energy	64.520380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3137	0.30
2	A'	3143	3022	12.19
3	A'	3044	2927	13.87
4	A'	3039	2922	18.32
5	A'	1702	1637	4.56
6	A'	1474	1418	11.79
7	A'	1395	1342	2.41
8	A'	1265	1217	1.21
9	A'	1116	1073	4.32
10	A'	940	904	3.91
11	A'	793	763	16.27
12	A'	404	389	8.93
13	A"	3100	2980	12.49
14	A"	1474	1417	7.82
15	A"	1059	1018	2.50
16	A"	828	796	1.88
17	A"	616	592	63.15
18	A"	196	188	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
C2	1.301	0.341	0.000
C3	-0.971	-0.697	0.000
H4	-0.435	1.446	0.000
H5	2.153	1.003	0.000
H6	-0.456	-1.656	0.000
H7	-1.620	-0.649	0.879
H8	-1.620	-0.649	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3049	1.4958	1.0956	2.2254	2.1456	2.1411	2.1411
C2	1.3049		2.4984	2.0579	1.0789	2.6600	3.2072	3.2072
C3	1.4958	2.4984		2.2090	3.5571	1.0893	1.0932	1.0932
H4	1.0956	2.0579	2.2090		2.6258	3.1023	2.5625	2.5625
H5	2.2254	1.0789	3.5571	2.6258		3.7252	4.2118	4.2118
H6	2.1456	2.6600	1.0893	3.1023	3.7252		1.7726	1.7726
H7	2.1411	3.2072	1.0932	2.5625	4.2118	1.7726		1.7574
H8	2.1411	3.2072	1.0932	2.5625	4.2118	1.7726	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.790	C1	C3	H6	111.227
C1	C3	H7	110.622	C1	C3	H8	110.622
C2	C1	C3	126.140	C2	C1	H4	117.762
C3	C1	H4	116.098	H6	C3	H7	108.624
H6	C3	H8	108.624	H7	C3	H8	106.994

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

using model chemistry: PBE1PBE/aug-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	-0.025
2	C	-0.804
3	C	-0.631
4	H	0.290
5	H	0.468
6	H	0.229
7	H	0.237
8	H	0.237

	x	y	z	Total
	-0.645	0.433	0.000	0.777
CHELPG
AIM
ESP

	x	y	z
x	7.517	0.488	0.000
y	0.488	5.462	0.000
z	0.000	0.000	4.681

<r²>	51.206
(<r²>)^1/2	7.156

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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