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	hartrees
Energy at 0K	-117.121154
Energy at 298.15K	-117.125170
HF Energy	-117.121154
Nuclear repulsion energy	64.241408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3144	1.81
2	A'	3182	3035	18.59
3	A'	3074	2932	13.49
4	A'	3064	2922	30.58
5	A'	1720	1640	0.87
6	A'	1533	1462	10.53
7	A'	1456	1389	4.01
8	A'	1316	1255	1.63
9	A'	1144	1091	9.81
10	A'	970	925	2.14
11	A'	818	780	17.75
12	A'	421	401	8.52
13	A"	3134	2989	24.00
14	A"	1534	1463	11.11
15	A"	1098	1047	0.37
16	A"	861	821	1.27
17	A"	636	606	73.06
18	A"	191	182	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.447	0.000
C2	1.310	0.332	0.000
C3	-0.979	-0.693	0.000
H4	-0.445	1.449	0.000
H5	2.171	0.985	0.000
H6	-0.463	-1.653	0.000
H7	-1.627	-0.650	0.881
H8	-1.627	-0.650	-0.881

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3155	1.5028	1.0960	2.2368	2.1510	2.1511	2.1511
C2	1.3155		2.5084	2.0804	1.0802	2.6621	3.2203	3.2203
C3	1.5028	2.5084		2.2074	3.5691	1.0903	1.0946	1.0946
H4	1.0960	2.0804	2.2074		2.6569	3.1023	2.5649	2.5649
H5	2.2368	1.0802	3.5691	2.6569		3.7280	4.2280	4.2280
H6	2.1510	2.6621	1.0903	3.1023	3.7280		1.7717	1.7717
H7	2.1511	3.2203	1.0946	2.5649	4.2280	1.7717		1.7617
H8	2.1511	3.2203	1.0946	2.5649	4.2280	1.7717	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.816	C1	C3	H6	111.099
C1	C3	H7	110.854	C1	C3	H8	110.854
C2	C1	C3	125.632	C2	C1	H4	118.962
C3	C1	H4	115.406	H6	C3	H7	108.363
H6	C3	H8	108.363	H7	C3	H8	107.171

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

using model chemistry: B1B95/6-31G

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	-0.180
2	C	-0.158
3	C	-0.495
4	H	0.163
5	H	0.159
6	H	0.174
7	H	0.169
8	H	0.169

	x	y	z	Total
	-0.535	0.496	0.000	0.730
CHELPG
AIM
ESP

	x	y	z
x	6.369	0.430	0.000
y	0.430	3.922	0.000
z	0.000	0.000	2.699

<r²>	51.170
(<r²>)^1/2	7.153

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

using model chemistry: B1B95/6-31G

States and conformations

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