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	hartrees
Energy at 0K	-117.158577
Energy at 298.15K	-117.162530
HF Energy	-117.158577
Nuclear repulsion energy	64.358590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3141	0.49
2	A'	3174	3036	14.39
3	A'	3067	2934	15.33
4	A'	3061	2928	23.53
5	A'	1713	1639	3.58
6	A'	1487	1423	11.80
7	A'	1407	1346	2.14
8	A'	1266	1211	1.03
9	A'	1119	1071	4.61
10	A'	943	902	3.36
11	A'	806	771	16.21
12	A'	405	387	9.26
13	A"	3130	2994	15.50
14	A"	1487	1423	9.32
15	A"	1059	1013	2.70
16	A"	817	782	2.53
17	A"	614	587	75.86
18	A"	192	184	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.441	0.000
C2	1.307	0.340	0.000
C3	-0.976	-0.697	0.000
H4	-0.435	1.447	0.000
H5	2.155	1.010	0.000
H6	-0.460	-1.657	0.000
H7	-1.623	-0.650	0.880
H8	-1.623	-0.650	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3110	1.4993	1.0964	2.2285	2.1482	2.1447	2.1447
C2	1.3110		2.5074	2.0643	1.0804	2.6667	3.2157	3.2157
C3	1.4993	2.5074		2.2120	3.5657	1.0896	1.0934	1.0934
H4	1.0964	2.0643	2.2120		2.6263	3.1048	2.5663	2.5663
H5	2.2285	1.0804	3.5657	2.6263		3.7350	4.2193	4.2193
H6	2.1482	2.6667	1.0896	3.1048	3.7350		1.7724	1.7724
H7	2.1447	3.2157	1.0934	2.5663	4.2193	1.7724		1.7597
H8	2.1447	3.2157	1.0934	2.5663	4.2193	1.7724	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.249	C1	C3	H6	111.156
C1	C3	H7	110.644	C1	C3	H8	110.644
C2	C1	C3	126.173	C2	C1	H4	117.796
C3	C1	H4	116.031	H6	C3	H7	108.561
H6	C3	H8	108.561	H7	C3	H8	107.151

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

using model chemistry: B1B95/6-31+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	0.028
2	C	-0.268
3	C	-0.590
4	H	0.160
5	H	0.159
6	H	0.174
7	H	0.168
8	H	0.168

	x	y	z	Total
	-0.657	0.512	0.000	0.833
CHELPG
AIM
ESP

<r²>	51.420
(<r²>)^1/2	7.171

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

using model chemistry: B1B95/6-31+G**

States and conformations

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