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	hartrees
Energy at 0K	-117.187812
Energy at 298.15K	-117.191785
HF Energy	-117.187812
Nuclear repulsion energy	64.604836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3132	0.48
2	A'	3162	3026	14.73
3	A'	3058	2927	19.75
4	A'	3045	2914	15.77
5	A'	1711	1637	2.70
6	A'	1486	1422	11.12
7	A'	1405	1344	2.32
8	A'	1272	1217	1.34
9	A'	1116	1068	5.09
10	A'	942	901	2.96
11	A'	798	764	17.23
12	A'	407	389	8.95
13	A"	3118	2983	16.39
14	A"	1487	1423	9.46
15	A"	1062	1017	2.57
16	A"	829	793	2.57
17	A"	617	590	69.87
18	A"	194	186	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
C2	1.298	0.344	0.000
C3	-0.969	-0.699	0.000
H4	-0.440	1.442	0.000
H5	2.147	1.008	0.000
H6	-0.451	-1.655	0.000
H7	-1.615	-0.654	0.878
H8	-1.615	-0.654	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3020	1.4960	1.0941	2.2208	2.1429	2.1393	2.1393
C2	1.3020		2.4964	2.0560	1.0773	2.6566	3.2027	3.2027
C3	1.4960	2.4964		2.2056	3.5534	1.0868	1.0907	1.0907
H4	1.0941	2.0560	2.2056		2.6232	3.0965	2.5581	2.5581
H5	2.2208	1.0773	3.5534	2.6232		3.7204	4.2057	4.2057
H6	2.1429	2.6566	1.0868	3.0965	3.7204		1.7684	1.7684
H7	2.1393	3.2027	1.0907	2.5581	4.2057	1.7684		1.7552
H8	2.1393	3.2027	1.0907	2.5581	4.2057	1.7684	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.739	C1	C3	H6	111.143
C1	C3	H7	110.616	C1	C3	H8	110.616
C2	C1	C3	126.166	C2	C1	H4	117.940
C3	C1	H4	115.894	H6	C3	H7	108.600
H6	C3	H8	108.600	H7	C3	H8	107.144

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	C	-0.138
2	C	-0.174
3	C	-0.343
4	H	0.139
5	H	0.130
6	H	0.135
7	H	0.125
8	H	0.125

	x	y	z	Total
	-0.627	0.490	0.000	0.796
CHELPG
AIM
ESP

	x	y	z
x	7.203	0.415	0.000
y	0.415	4.703	0.000
z	0.000	0.000	3.866

<r²>	51.055
(<r²>)^1/2	7.145

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

using model chemistry: B1B95/TZVP

States and conformations

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