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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-116.933696
Energy at 298.15K	-116.937930
HF Energy	-116.482280
Nuclear repulsion energy	64.155964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3250	3128
2	A₁	3156	3038
3	A₁	3143	3025
4	A₁	1513	1457
5	A₁	1260	1213
6	A₁	1026	988
7	A₁	420	405
8	A₂	778	749
9	A₂	548	527
10	B₁	984	947
11	B₁	793	763
12	B₁	525	506
13	B₂	3246	3125
14	B₂	3139	3022
15	B₂	1504	1448
16	B₂	1405	1353
17	B₂	1184	1139
18	B₂	922	888

Atom	y (Å)	z (Å)
C1	0.000	0.455
H2	0.000	1.555
C3	1.240	-0.201
C4	-1.240	-0.201
H5	2.181	0.359
H6	-2.181	0.359
H7	1.295	-1.297
H8	-1.295	-1.297

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0995	1.4030	1.4030	2.1827	2.1827	2.1787	2.1787
H2	1.0995		2.1496	2.1496	2.4870	2.4870	3.1318	3.1318
C3	1.4030	2.1496		2.4798	1.0946	3.4659	1.0970	2.7615
C4	1.4030	2.1496	2.4798		3.4659	1.0946	2.7615	1.0970
H5	2.1827	2.4870	1.0946	3.4659		4.3611	1.8774	3.8497
H6	2.1827	2.4870	3.4659	1.0946	4.3611		3.8497	1.8774
H7	2.1787	3.1318	1.0970	2.7615	1.8774	3.8497		2.5900
H8	2.1787	3.1318	2.7615	1.0970	3.8497	1.8774	2.5900

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.340	C1	C3	H7	120.777
C1	C4	H6	121.340	C1	C4	H8	120.777
H2	C1	C3	117.899	H2	C1	C4	117.899
C3	C1	C4	124.203	H5	C3	H7	117.883
H6	C4	H8	117.883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3248	3126
2	A'	3244	3122
3	A'	3153	3035
4	A'	3140	3022
5	A'	3136	3018
6	A'	1508	1452
7	A'	1500	1444
8	A'	1403	1350
9	A'	1257	1209
10	A'	1179	1135
11	A'	1023	984
12	A'	913	879
13	A'	411	396
14	A"	977	940
15	A"	791	762
16	A"	768	739
17	A"	530	510
18	A"	516	497

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0996	1.4029	1.4030	2.1827	2.1821	2.1787	2.1796
H2	1.0996		2.1497	2.1494	2.4871	2.4855	3.1320	3.1322
C3	1.4029	2.1497		2.4801	1.0949	3.4658	1.0969	2.7634
C4	1.4030	2.1494	2.4801		3.4663	1.0947	2.7621	1.0969
H5	2.1827	2.4871	1.0949	3.4663		4.3606	1.8777	3.8517
H6	2.1821	2.4855	3.4658	1.0947	4.3606		3.8502	1.8773
H7	2.1787	3.1320	1.0969	2.7621	1.8777	3.8502		2.5925
H8	2.1796	3.1322	2.7634	1.0969	3.8517	1.8773	2.5925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.322	C1	C3	H7	120.788
C1	C4	H6	121.271	C1	C4	H8	120.860
H2	C1	C3	117.909	H2	C1	C4	117.867
C3	C1	C4	124.224	H5	C3	H7	117.890
H6	C4	H8	117.869

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₅ (Allyl radical)