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	hartrees
Energy at 0K	-117.203454
Energy at 298.15K	-117.207416
HF Energy	-117.203454
Nuclear repulsion energy	64.187723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3139	0.21
2	A'	3164	3032	14.49
3	A'	3068	2940	11.57
4	A'	3051	2924	24.71
5	A'	1706	1635	4.88
6	A'	1457	1396	11.17
7	A'	1383	1325	2.11
8	A'	1264	1212	1.18
9	A'	1118	1072	3.94
10	A'	941	902	4.18
11	A'	804	770	15.07
12	A'	408	391	8.74
13	A"	3119	2989	14.85
14	A"	1456	1396	7.48
15	A"	1048	1005	2.92
16	A"	813	779	1.69
17	A"	612	586	63.49
18	A"	191	183	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
C2	1.311	0.337	0.000
C3	-0.979	-0.696	0.000
H4	-0.432	1.453	0.000
H5	2.162	1.011	0.000
H6	-0.463	-1.662	0.000
H7	-1.630	-0.645	0.884
H8	-1.630	-0.645	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3149	1.4998	1.1013	2.2365	2.1530	2.1483	2.1483
C2	1.3149		2.5118	2.0695	1.0862	2.6729	3.2238	3.2238
C3	1.4998	2.5118		2.2180	3.5751	1.0950	1.0989	1.0989
H4	1.1013	2.0695	2.2180		2.6315	3.1159	2.5729	2.5729
H5	2.2365	1.0862	3.5751	2.6315		3.7473	4.2314	4.2314
H6	2.1530	2.6729	1.0950	3.1159	3.7473		1.7823	1.7823
H7	2.1483	3.2238	1.0989	2.5729	4.2314	1.7823		1.7675
H8	2.1483	3.2238	1.0989	2.5729	4.2314	1.7823	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.122	C1	C3	H6	111.184
C1	C3	H7	110.574	C1	C3	H8	110.574
C2	C1	C3	126.233	C2	C1	H4	117.586
C3	C1	H4	116.180	H6	C3	H7	108.660
H6	C3	H8	108.660	H7	C3	H8	107.067

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

using model chemistry: mPW1PW91/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	0.997
2	C	-0.206
3	C	0.295
4	H	-0.420
5	H	-0.450
6	H	-0.137
7	H	-0.039
8	H	-0.039

	x	y	z
x	7.565	0.482	0.000
y	0.482	5.429	0.000
z	0.000	0.000	4.682

<r²>	51.604
(<r²>)^1/2	7.184

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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