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	hartrees
Energy at 0K	-117.204594
Energy at 298.15K	-117.208540
HF Energy	-117.204594
Nuclear repulsion energy	63.649596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3131	1.04
2	A'	3159	3036	28.10
3	A'	3053	2935	18.86
4	A'	3034	2917	34.05
5	A'	1664	1600	1.83
6	A'	1507	1449	14.86
7	A'	1432	1376	8.18
8	A'	1284	1234	2.98
9	A'	1119	1076	9.27
10	A'	945	908	3.06
11	A'	787	756	18.42
12	A'	410	394	10.83
13	A"	3108	2987	36.98
14	A"	1511	1453	15.10
15	A"	1076	1034	0.48
16	A"	839	807	1.39
17	A"	627	602	101.61
18	A"	181	174	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	1.327	0.334	0.000
C3	-0.992	-0.698	0.000
H4	-0.444	1.458	0.000
H5	2.200	0.979	0.000
H6	-0.479	-1.665	0.000
H7	-1.641	-0.648	0.886
H8	-1.641	-0.648	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3319	1.5191	1.1001	2.2625	2.1701	2.1652	2.1652
C2	1.3319		2.5385	2.0975	1.0858	2.6937	3.2493	3.2493
C3	1.5191	2.5385		2.2253	3.6064	1.0943	1.0991	1.0991
H4	1.1001	2.0975	2.2253		2.6873	3.1233	2.5796	2.5796
H5	2.2625	1.0858	3.6064	2.6873		3.7641	4.2649	4.2649
H6	2.1701	2.6937	1.0943	3.1233	3.7641		1.7802	1.7802
H7	2.1652	3.2493	1.0991	2.5796	4.2649	1.7802		1.7711
H8	2.1652	3.2493	1.0991	2.5796	4.2649	1.7802	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.485	C1	C3	H6	111.240
C1	C3	H7	110.553	C1	C3	H8	110.553
C2	C1	C3	125.715	C2	C1	H4	118.875
C3	C1	H4	115.410	H6	C3	H7	108.511
H6	C3	H8	108.511	H7	C3	H8	107.355

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

using model chemistry: B3LYP/SDD

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	-0.099
2	C	-0.310
3	C	-0.645
4	H	0.204
5	H	0.214
6	H	0.223
7	H	0.207
8	H	0.207

	x	y	z	Total
	-0.715	0.611	0.000	0.941
CHELPG
AIM
ESP

	x	y	z
x	6.585	0.300	0.000
y	0.300	3.806	0.000
z	0.000	0.000	2.881

<r²>	52.049
(<r²>)^1/2	7.215

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

using model chemistry: B3LYP/SDD

States and conformations

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