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	hartrees
Energy at 0K	-116.981938
Energy at 298.15K	-116.985942
HF Energy	-116.472933
Nuclear repulsion energy	64.313969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3142	0.17
2	A'	3144	3026	15.16
3	A'	3071	2955	9.00
4	A'	3050	2935	23.03
5	A'	1702	1638	3.46
6	A'	1511	1454	8.60
7	A'	1430	1376	1.78
8	A'	1285	1237	1.20
9	A'	1135	1093	3.94
10	A'	947	911	1.50
11	A'	818	787	14.44
12	A'	410	395	7.47
13	A"	3111	2994	15.94
14	A"	1510	1453	5.92
15	A"	1081	1040	3.44
16	A"	835	804	1.79
17	A"	624	601	55.79
18	A"	195	187	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.446	0.000
C2	1.308	0.334	0.000
C3	-0.978	-0.697	0.000
H4	-0.427	1.452	0.000
H5	2.153	1.003	0.000
H6	-0.458	-1.654	0.000
H7	-1.623	-0.649	0.880
H8	-1.623	-0.649	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3130	1.5050	1.0925	2.2238	2.1495	2.1466	2.1466
C2	1.3130		2.5083	2.0645	1.0780	2.6589	3.2140	3.2140
C3	1.5050	2.5083		2.2185	3.5634	1.0889	1.0918	1.0918
H4	1.0925	2.0645	2.2185		2.6189	3.1057	2.5725	2.5725
H5	2.2238	1.0780	3.5634	2.6189		3.7254	4.2143	4.2143
H6	2.1495	2.6589	1.0889	3.1057	3.7254		1.7718	1.7718
H7	2.1466	3.2140	1.0918	2.5725	4.2143	1.7718		1.7605
H8	2.1466	3.2140	1.0918	2.5725	4.2143	1.7718	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.669	C1	C3	H6	110.904
C1	C3	H7	110.500	C1	C3	H8	110.500
C2	C1	C3	125.631	C2	C1	H4	117.949
C3	C1	H4	116.420	H6	C3	H7	108.688
H6	C3	H8	108.688	H7	C3	H8	107.466

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

using model chemistry: QCISD/aug-cc-pVTZ

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

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