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	hartrees
Energy at 0K	-117.174909
Energy at 298.15K	-117.178873
HF Energy	-117.174909
Nuclear repulsion energy	64.196269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3131	2.51
2	A'	3157	3020	17.39
3	A'	3056	2924	15.14
4	A'	3048	2916	28.41
5	A'	1711	1637	2.01
6	A'	1509	1443	8.30
7	A'	1427	1365	1.38
8	A'	1285	1229	0.91
9	A'	1129	1080	7.86
10	A'	947	906	2.66
11	A'	817	781	16.57
12	A'	407	390	8.06
13	A"	3109	2974	21.99
14	A"	1509	1443	7.66
15	A"	1069	1022	0.64
16	A"	817	781	1.85
17	A"	615	589	59.16
18	A"	199	191	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.445	0.000
C2	1.310	0.338	0.000
C3	-0.976	-0.698	0.000
H4	-0.442	1.451	0.000
H5	2.157	1.013	0.000
H6	-0.458	-1.661	0.000
H7	-1.628	-0.655	0.882
H8	-1.628	-0.655	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3140	1.5036	1.0988	2.2301	2.1553	2.1538	2.1538
C2	1.3140		2.5099	2.0756	1.0831	2.6683	3.2238	3.2238
C3	1.5036	2.5099		2.2147	3.5699	1.0933	1.0976	1.0976
H4	1.0988	2.0756	2.2147		2.6356	3.1120	2.5729	2.5729
H5	2.2301	1.0831	3.5699	2.6356		3.7397	4.2288	4.2288
H6	2.1553	2.6683	1.0933	3.1120	3.7397		1.7773	1.7773
H7	2.1538	3.2238	1.0976	2.5729	4.2288	1.7773		1.7644
H8	2.1538	3.2238	1.0976	2.5729	4.2288	1.7773	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.775	C1	C3	H6	111.203
C1	C3	H7	110.824	C1	C3	H8	110.824
C2	C1	C3	125.812	C2	C1	H4	118.414
C3	C1	H4	115.774	H6	C3	H7	108.430
H6	C3	H8	108.430	H7	C3	H8	106.989

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

using model chemistry: B3PW91/6-31G*

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	-0.145
2	C	-0.213
3	C	-0.541
4	H	0.170
5	H	0.180
6	H	0.187
7	H	0.181
8	H	0.181

	x	y	z	Total
	-0.527	0.461	0.000	0.700
CHELPG
AIM
ESP

	x	y	z
x	6.419	0.503	0.000
y	0.503	4.069	0.000
z	0.000	0.000	2.843

<r²>	51.166
(<r²>)^1/2	7.153

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

using model chemistry: B3PW91/6-31G*

States and conformations

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