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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	-116.925087
Energy at 298.15K	-116.929405
HF Energy	-116.482538
Nuclear repulsion energy	64.435609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3282	3206
2	A₁	3188	3114
3	A₁	3171	3097
4	A₁	1566	1530
5	A₁	1317	1286
6	A₁	1069	1044
7	A₁	436	426
8	A₂	792	774
9	A₂	583	569
10	B₁	1041	1017
11	B₁	806	788
12	B₁	556	543
13	B₂	3280	3204
14	B₂	3180	3107
15	B₂	1529	1494
16	B₂	1442	1409
17	B₂	1172	1145
18	B₂	958	936

Atom	y (Å)	z (Å)
C1	0.000	0.451
H2	0.000	1.550
C3	1.233	-0.199
C4	-1.233	-0.199
H5	2.173	0.361
H6	-2.173	0.361
H7	1.289	-1.294
H8	-1.289	-1.294

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0989	1.3943	1.3943	2.1744	2.1744	2.1699	2.1699
H2	1.0989		2.1406	2.1406	2.4769	2.4769	3.1229	3.1229
C3	1.3943	2.1406		2.4663	1.0936	3.4514	1.0961	2.7497
C4	1.3943	2.1406	2.4663		3.4514	1.0936	2.7497	1.0961
H5	2.1744	2.4769	1.0936	3.4514		4.3451	1.8757	3.8369
H6	2.1744	2.4769	3.4514	1.0936	4.3451		3.8369	1.8757
H7	2.1699	3.1229	1.0961	2.7497	1.8757	3.8369		2.5785
H8	2.1699	3.1229	2.7497	1.0961	3.8369	1.8757	2.5785

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

using model chemistry: MP4/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	121.377	C1	C3	H7	120.755
C1	C4	H6	121.377	C1	C4	H8	120.755
H2	C1	C3	117.822	H2	C1	C4	117.822
C3	C1	C4	124.357	H5	C3	H7	117.868
H6	C4	H8	117.868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.381	C1	C3	H7	120.747
C1	C4	H6	121.394	C1	C4	H8	120.744
H2	C1	C3	117.832	H2	C1	C4	117.806
C3	C1	C4	124.362	H5	C3	H7	117.871
H6	C4	H8	117.862

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0989	1.3943	1.3943	2.1744	2.1746	2.1699	2.1699
H2	1.0989		2.1407	2.1404	2.4771	2.4770	3.1229	3.1227
C3	1.3943	2.1407		2.4664	1.0936	3.4516	1.0961	2.7496
C4	1.3943	2.1404	2.4664		3.4514	1.0937	2.7497	1.0962
H5	2.1744	2.4771	1.0936	3.4514		4.3453	1.8757	3.8368
H6	2.1746	2.4770	3.4516	1.0937	4.3453		3.8370	1.8757
H7	2.1699	3.1229	1.0961	2.7497	1.8757	3.8370		2.5783
H8	2.1699	3.1227	2.7496	1.0962	3.8368	1.8757	2.5783

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

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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