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	hartrees
Energy at 0K	-117.233888
Energy at 298.15K	-117.237864
HF Energy	-117.233888
Nuclear repulsion energy	64.557565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3132	0.25
2	A'	3148	3016	12.95
3	A'	3051	2923	12.71
4	A'	3045	2917	20.49
5	A'	1702	1631	4.46
6	A'	1481	1419	11.54
7	A'	1402	1344	2.18
8	A'	1272	1218	1.20
9	A'	1119	1072	4.45
10	A'	941	902	3.48
11	A'	797	764	16.17
12	A'	406	389	8.77
13	A"	3103	2973	13.30
14	A"	1481	1419	7.60
15	A"	1063	1018	2.49
16	A"	831	796	1.97
17	A"	618	592	62.67
18	A"	193	185	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.441	0.000
C2	1.300	0.342	0.000
C3	-0.971	-0.698	0.000
H4	-0.436	1.444	0.000
H5	2.150	1.004	0.000
H6	-0.455	-1.655	0.000
H7	-1.618	-0.651	0.878
H8	-1.618	-0.651	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3041	1.4961	1.0940	2.2229	2.1449	2.1403	2.1403
C2	1.3041		2.4978	2.0564	1.0774	2.6591	3.2055	3.2055
C3	1.4961	2.4978		2.2077	3.5549	1.0878	1.0917	1.0917
H4	1.0940	2.0564	2.2077		2.6232	3.0996	2.5608	2.5608
H5	2.2229	1.0774	3.5549	2.6232		3.7230	4.2086	4.2086
H6	2.1449	2.6591	1.0878	3.0996	3.7230		1.7700	1.7700
H7	2.1403	3.2055	1.0917	2.5608	4.2086	1.7700		1.7553
H8	2.1403	3.2055	1.0917	2.5608	4.2086	1.7700	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.742	C1	C3	H6	111.241
C1	C3	H7	110.623	C1	C3	H8	110.623
C2	C1	C3	126.115	C2	C1	H4	117.810
C3	C1	H4	116.075	H6	C3	H7	108.608
H6	C3	H8	108.608	H7	C3	H8	107.008

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

using model chemistry: mPW1PW91/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	0.019
2	C	-0.760
3	C	-0.529
4	H	0.240
5	H	0.405
6	H	0.198
7	H	0.214
8	H	0.214

	x	y	z	Total
	-0.639	0.430	0.000	0.770
CHELPG
AIM
ESP

	x	y	z
x	7.474	0.488	0.000
y	0.488	5.420	0.000
z	0.000	0.000	4.654

<r²>	51.134
(<r²>)^1/2	7.151

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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