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	hartrees
Energy at 0K	-117.195583
Energy at 298.15K	-117.199563
HF Energy	-117.195583
Nuclear repulsion energy	64.325103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3132	1.50
2	A'	3176	3022	15.64
3	A'	3079	2930	13.53
4	A'	3064	2915	25.64
5	A'	1722	1638	2.07
6	A'	1499	1426	8.26
7	A'	1418	1349	1.43
8	A'	1282	1219	0.98
9	A'	1130	1075	7.34
10	A'	949	903	3.26
11	A'	819	779	15.88
12	A'	408	389	7.95
13	A"	3130	2978	19.76
14	A"	1499	1426	7.56
15	A"	1066	1014	0.73
16	A"	829	789	2.11
17	A"	620	590	57.51
18	A"	199	189	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.445	0.000
C2	1.307	0.335	0.000
C3	-0.976	-0.695	0.000
H4	-0.436	1.450	0.000
H5	2.155	1.005	0.000
H6	-0.459	-1.656	0.000
H7	-1.625	-0.651	0.880
H8	-1.625	-0.651	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3121	1.5006	1.0962	2.2267	2.1503	2.1487	2.1487
C2	1.3121		2.5047	2.0701	1.0807	2.6615	3.2167	3.2167
C3	1.5006	2.5047		2.2125	3.5627	1.0907	1.0947	1.0947
H4	1.0962	2.0701	2.2125		2.6293	3.1065	2.5700	2.5700
H5	2.2267	1.0807	3.5627	2.6293		3.7303	4.2200	4.2200
H6	2.1503	2.6615	1.0907	3.1065	3.7303		1.7732	1.7732
H7	2.1487	3.2167	1.0947	2.5700	4.2200	1.7732		1.7600
H8	2.1487	3.2167	1.0947	2.5700	4.2200	1.7732	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.847	C1	C3	H6	111.180
C1	C3	H7	110.802	C1	C3	H8	110.802
C2	C1	C3	125.739	C2	C1	H4	118.264
C3	C1	H4	115.997	H6	C3	H7	108.459
H6	C3	H8	108.459	H7	C3	H8	106.999

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

using model chemistry: mPW1PW91/6-31G**

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	-0.128
2	C	-0.172
3	C	-0.421
4	H	0.136
5	H	0.145
6	H	0.149
7	H	0.146
8	H	0.146

	x	y	z	Total
	-0.524	0.443	0.000	0.687
CHELPG
AIM
ESP

	x	y	z
x	6.436	0.499	0.000
y	0.499	4.089	0.000
z	0.000	0.000	2.880

<r²>	50.993
(<r²>)^1/2	7.141

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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