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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	-117.014502
Energy at 298.15K	-117.018543
HF Energy	-116.508439
Nuclear repulsion energy	64.893966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3269	3125
2	A₁	3171	3031
3	A₁	3164	3025
4	A₁	1542	1474
5	A₁	1282	1226
6	A₁	1040	994
7	A₁	430	411
8	A₂	636	608
9	A₂	522	499
10	B₁	940	899
11	B₁	609	582
12	B₁	479	458
13	B₂	3266	3122
14	B₂	3164	3025
15	B₂	1523	1456
16	B₂	1433	1370
17	B₂	1188	1136
18	B₂	946	905

Atom	y (Å)	z (Å)
C1	0.000	0.451
H2	0.000	1.538
C3	1.226	-0.199
C4	-1.226	-0.199
H5	2.156	0.352
H6	-2.156	0.352
H7	1.281	-1.281
H8	-1.281	-1.281

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0873	1.3871	1.3871	2.1588	2.1588	2.1546	2.1546
H2	1.0873		2.1258	2.1258	2.4612	2.4612	3.0970	3.0970
C3	1.3871	2.1258		2.4511	1.0816	3.4266	1.0840	2.7305
C4	1.3871	2.1258	2.4511		3.4266	1.0816	2.7305	1.0840
H5	2.1588	2.4612	1.0816	3.4266		4.3130	1.8531	3.8060
H6	2.1588	2.4612	3.4266	1.0816	4.3130		3.8060	1.8531
H7	2.1546	3.0970	1.0840	2.7305	1.8531	3.8060		2.5624
H8	2.1546	3.0970	2.7305	1.0840	3.8060	1.8531	2.5624

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

using model chemistry: CCSD(T)=FULL/TZVP

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	121.460	C1	C3	H7	120.870
C1	C4	H6	121.460	C1	C4	H8	120.870
H2	C1	C3	117.930	H2	C1	C4	117.930
C3	C1	C4	124.141	H5	C3	H7	117.670
H6	C4	H8	117.670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3268	3124
2	A'	3262	3119
3	A'	3167	3028
4	A'	3161	3022
5	A'	3159	3020
6	A'	1537	1470
7	A'	1520	1453
8	A'	1430	1367
9	A'	1279	1223
10	A'	1184	1132
11	A'	1037	991
12	A'	937	896
13	A'	423	404
14	A"	933	892
15	A"	625	598
16	A"	607	580
17	A"	506	483
18	A"	471	450

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0873	1.3870	1.3873	2.1592	2.1592	2.1546	2.1547
H2	1.0873		2.1263	2.1256	2.4626	2.4614	3.0974	3.0969
C3	1.3870	2.1263		2.4510	1.0820	3.4267	1.0841	2.7302
C4	1.3873	2.1256	2.4510		3.4271	1.0816	2.7303	1.0841
H5	2.1592	2.4626	1.0820	3.4271		4.3138	1.8532	3.8061
H6	2.1592	2.4614	3.4267	1.0816	4.3138		3.8058	1.8528
H7	2.1546	3.0974	1.0841	2.7303	1.8532	3.8058		2.5618
H8	2.1547	3.0969	2.7302	1.0841	3.8061	1.8528	2.5618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.486	C1	C3	H7	120.876
C1	C4	H6	121.497	C1	C4	H8	120.861
H2	C1	C3	117.979	H2	C1	C4	117.897
C3	C1	C4	124.124	H5	C3	H7	117.638
H6	C4	H8	117.641

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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