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	hartrees
Energy at 0K	-116.437747
Energy at 298.15K	-116.441839
HF Energy	-116.437747
Nuclear repulsion energy	64.220700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3075	4.11
2	A'	3270	2952	38.38
3	A'	3241	2925	11.85
4	A'	3176	2866	36.13
5	A'	1649	1488	2.49
6	A'	1593	1437	3.39
7	A'	1545	1394	1.32
8	A'	1348	1217	1.93
9	A'	1219	1101	6.69
10	A'	995	898	0.03
11	A'	910	821	11.18
12	A'	444	400	5.00
13	A"	3228	2913	39.24
14	A"	1611	1454	5.10
15	A"	1145	1033	1.63
16	A"	895	808	0.85
17	A"	642	580	45.22
18	A"	187	169	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.453	0.000
C2	1.321	0.310	0.000
C3	-0.986	-0.685	0.000
H4	-0.414	1.454	0.000
H5	2.144	0.996	0.000
H6	-0.481	-1.643	0.000
H7	-1.629	-0.638	0.875
H8	-1.629	-0.638	-0.875

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3285	1.5053	1.0835	2.2122	2.1499	2.1468	2.1468
C2	1.3285		2.5122	2.0779	1.0720	2.6567	3.2196	3.2196
C3	1.5053	2.5122		2.2140	3.5532	1.0835	1.0868	1.0868
H4	1.0835	2.0779	2.2140		2.5988	3.0976	2.5728	2.5728
H5	2.2122	1.0720	3.5532	2.5988		3.7221	4.2042	4.2042
H6	2.1499	2.6567	1.0835	3.0976	3.7221		1.7592	1.7592
H7	2.1468	3.2196	1.0868	2.5728	4.2042	1.7592		1.7501
H8	2.1468	3.2196	1.0868	2.5728	4.2042	1.7592	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.035	C1	C3	H6	111.252
C1	C3	H7	110.799	C1	C3	H8	110.799
C2	C1	C3	124.761	C2	C1	H4	118.613
C3	C1	H4	116.626	H6	C3	H7	108.305
H6	C3	H8	108.305	H7	C3	H8	107.242

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

using model chemistry: HF/6-31G**

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	-0.141
2	C	-0.161
3	C	-0.352
4	H	0.134
5	H	0.142
6	H	0.130
7	H	0.124
8	H	0.124

	x	y	z	Total
	-0.414	0.435	0.000	0.600
CHELPG
AIM
ESP

	x	y	z
x	5.952	0.381	0.000
y	0.381	3.875	0.000
z	0.000	0.000	2.797

<r²>	51.375
(<r²>)^1/2	7.168

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

using model chemistry: HF/6-31G**

States and conformations

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