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	hartrees
Energy at 0K	-117.199392
Energy at 298.15K	-117.203353
HF Energy	-117.199392
Nuclear repulsion energy	64.329481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3124	1.47
2	A'	3134	3017	20.95
3	A'	3035	2922	22.13
4	A'	3026	2914	25.16
5	A'	1697	1634	2.59
6	A'	1496	1440	11.98
7	A'	1412	1360	2.79
8	A'	1276	1229	1.50
9	A'	1120	1078	6.61
10	A'	941	906	2.62
11	A'	808	777	18.30
12	A'	409	393	8.82
13	A"	3088	2973	24.09
14	A"	1496	1440	9.97
15	A"	1063	1024	1.48
16	A"	812	782	1.74
17	A"	611	588	71.80
18	A"	195	188	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
C2	1.305	0.344	0.000
C3	-0.973	-0.701	0.000
H4	-0.443	1.447	0.000
H5	2.149	1.021	0.000
H6	-0.456	-1.663	0.000
H7	-1.623	-0.659	0.880
H8	-1.623	-0.659	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3090	1.5011	1.0982	2.2259	2.1537	2.1500	2.1500
C2	1.3090		2.5063	2.0669	1.0818	2.6702	3.2184	3.2184
C3	1.5011	2.5063		2.2129	3.5654	1.0912	1.0954	1.0954
H4	1.0982	2.0669	2.2129		2.6269	3.1099	2.5699	2.5699
H5	2.2259	1.0818	3.5654	2.6269		3.7403	4.2225	4.2225
H6	2.1537	2.6702	1.0912	3.1099	3.7403		1.7732	1.7732
H7	2.1500	3.2184	1.0954	2.5699	4.2225	1.7732		1.7600
H8	2.1500	3.2184	1.0954	2.5699	4.2225	1.7732	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.986	C1	C3	H6	111.377
C1	C3	H7	110.825	C1	C3	H8	110.825
C2	C1	C3	126.088	C2	C1	H4	118.067
C3	C1	H4	115.845	H6	C3	H7	108.374
H6	C3	H8	108.374	H7	C3	H8	106.911

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

using model chemistry: B3PW91/6-311G*

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	-0.226
2	C	-0.243
3	C	-0.672
4	H	0.212
5	H	0.232
6	H	0.235
7	H	0.231
8	H	0.231

	x	y	z	Total
	-0.568	0.503	0.000	0.759
CHELPG
AIM
ESP

	x	y	z
x	6.799	0.488	0.000
y	0.488	4.430	0.000
z	0.000	0.000	3.263

<r²>	51.292
(<r²>)^1/2	7.162

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

using model chemistry: B3PW91/6-311G*

States and conformations

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