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	hartrees
Energy at 0K	-116.443957
Energy at 298.15K	-116.448057
HF Energy	-116.443957
Nuclear repulsion energy	64.076789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3085	1.44
2	A'	3259	2968	34.86
3	A'	3230	2941	8.69
4	A'	3162	2879	35.29
5	A'	1638	1492	2.58
6	A'	1566	1426	6.85
7	A'	1511	1376	1.76
8	A'	1335	1216	1.89
9	A'	1206	1098	4.69
10	A'	984	896	0.26
11	A'	897	817	11.81
12	A'	441	401	5.93
13	A"	3216	2929	30.72
14	A"	1575	1434	5.95
15	A"	1129	1029	3.80
16	A"	883	804	0.82
17	A"	639	582	54.57
18	A"	192	175	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.450	0.000
C2	1.323	0.312	0.000
C3	-0.989	-0.686	0.000
H4	-0.412	1.458	0.000
H5	2.152	1.001	0.000
H6	-0.481	-1.649	0.000
H7	-1.633	-0.634	0.880
H8	-1.633	-0.634	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3302	1.5058	1.0891	2.2213	2.1531	2.1482	2.1482
C2	1.3302		2.5176	2.0795	1.0780	2.6642	3.2257	3.2257
C3	1.5058	2.5176		2.2203	3.5648	1.0885	1.0919	1.0919
H4	1.0891	2.0795	2.2203		2.6041	3.1077	2.5770	2.5770
H5	2.2213	1.0780	3.5648	2.6041		3.7354	4.2155	4.2155
H6	2.1531	2.6642	1.0885	3.1077	3.7354		1.7696	1.7696
H7	2.1482	3.2257	1.0919	2.5770	4.2155	1.7696		1.7601
H8	2.1482	3.2257	1.0919	2.5770	4.2155	1.7696	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.284	C1	C3	H6	111.168
C1	C3	H7	110.566	C1	C3	H8	110.566
C2	C1	C3	125.073	C2	C1	H4	118.185
C3	C1	H4	116.742	H6	C3	H7	108.509
H6	C3	H8	108.509	H7	C3	H8	107.408

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

using model chemistry: HF/aug-cc-pVDZ

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	0.577
2	C	-0.090
3	C	0.249
4	H	-0.323
5	H	-0.335
6	H	-0.084
7	H	0.004
8	H	0.004

	x	y	z	Total
	-0.534	0.433	0.000	0.688
CHELPG
AIM
ESP

	x	y	z
x	6.905	0.405	0.000
y	0.405	4.971	0.000
z	0.000	0.000	4.480

<r²>	51.805
(<r²>)^1/2	7.198

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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