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	hartrees
Energy at 0K	-116.542610
Energy at 298.15K	-116.546459
HF Energy	-116.542610
Nuclear repulsion energy	64.247584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3152	1.55
2	A'	3090	3043	7.01
3	A'	2976	2931	16.35
4	A'	2939	2895	12.68
5	A'	1689	1663	4.38
6	A'	1413	1392	16.59
7	A'	1335	1315	6.37
8	A'	1197	1179	2.03
9	A'	1080	1064	3.75
10	A'	920	906	7.61
11	A'	748	737	19.89
12	A'	386	380	12.15
13	A"	3046	3000	6.89
14	A"	1414	1393	13.06
15	A"	1005	990	1.47
16	A"	763	752	1.04
17	A"	586	577	85.47
18	A"	196	193	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.435	0.000
C2	1.308	0.337	0.000
C3	-0.976	-0.690	0.000
H4	-0.439	1.456	0.000
H5	2.178	0.995	0.000
H6	-0.460	-1.662	0.000
H7	-1.633	-0.641	0.887
H8	-1.633	-0.641	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3112	1.4894	1.1110	2.2493	2.1469	2.1474	2.1474
C2	1.3112		2.5044	2.0737	1.0913	2.6689	3.2237	3.2237
C3	1.4894	2.5044		2.2117	3.5766	1.1010	1.1047	1.1047
H4	1.1110	2.0737	2.2117		2.6574	3.1178	2.5707	2.5707
H5	2.2493	1.0913	3.5766	2.6574		3.7447	4.2417	4.2417
H6	2.1469	2.6689	1.1010	3.1178	3.7447		1.7905	1.7905
H7	2.1474	3.2237	1.1047	2.5707	4.2417	1.7905		1.7736
H8	2.1474	3.2237	1.1047	2.5707	4.2417	1.7905	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.672	C1	C3	H6	111.065
C1	C3	H7	110.880	C1	C3	H8	110.880
C2	C1	C3	126.699	C2	C1	H4	117.528
C3	C1	H4	115.772	H6	C3	H7	108.541
H6	C3	H8	108.541	H7	C3	H8	106.794

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

using model chemistry: LSDA/6-31+G**

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	0.058
2	C	-0.315
3	C	-0.690
4	H	0.178
5	H	0.172
6	H	0.203
7	H	0.198
8	H	0.198

	x	y	z	Total
	-0.763	0.544	0.000	0.937
CHELPG
AIM
ESP

	x	y	z
x	7.725	0.320	0.000
y	0.320	5.119	0.000
z	0.000	0.000	4.270

<r²>	51.646
(<r²>)^1/2	7.187

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

using model chemistry: LSDA/6-31+G**

States and conformations

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