CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-117.122439
Energy at 298.15K	-117.126709
HF Energy	-117.122439
Nuclear repulsion energy	64.760721

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3152	12.91
2	A₁	3174	3052	1.13
3	A₁	3169	3048	12.90
4	A₁	1506	1448	2.96
5	A₁	1269	1221	1.62
6	A₁	1038	998	0.02
7	A₁	424	407	0.10
8	A₂	803	772	0.00
9	A₂	551	529	0.00
10	B₁	1002	963	22.02
11	B₁	827	795	76.47
12	B₁	530	510	17.17
13	B₂	3276	3150	3.67
14	B₂	3166	3044	6.92
15	B₂	1512	1454	0.65
16	B₂	1407	1353	6.76
17	B₂	1215	1169	0.28
18	B₂	923	887	0.01

Unscaled Zero Point Vibrational Energy (zpe) 14534.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13976.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ

A	B	C
1.81451	0.34400	0.28918

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.539
C3	1.228	-0.197
C4	-1.228	-0.197
H5	2.162	0.364
H6	-2.162	0.364
H7	1.293	-1.286
H8	-1.293	-1.286

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0944	1.3858	1.3858	2.1633	2.1633	2.1608	2.1608
H2	1.0944		2.1267	2.1267	2.4606	2.4606	3.1073	3.1073
C3	1.3858	2.1267		2.4567	1.0890	3.4363	1.0912	2.7470
C4	1.3858	2.1267	2.4567		3.4363	1.0890	2.7470	1.0912
H5	2.1633	2.4606	1.0890	3.4363		4.3236	1.8646	3.8291
H6	2.1633	2.4606	3.4363	1.0890	4.3236		3.8291	1.8646
H7	2.1608	3.1073	1.0912	2.7470	1.8646	3.8291		2.5869
H8	2.1608	3.1073	2.7470	1.0912	3.8291	1.8646	2.5869

picture of Allyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.418	C1	C3	H7	121.002
C1	C4	H6	121.418	C1	C4	H8	121.002
H2	C1	C3	117.581	H2	C1	C4	117.581
C3	C1	C4	124.838	H5	C3	H7	117.580
H6	C4	H8	117.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.138
2	H	-0.547
3	C	0.486
4	C	0.486
5	H	-0.380
6	H	-0.380
7	H	-0.401
8	H	-0.401

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.046	0.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.492	0.000	0.000
y	0.000	-18.066	0.000
z	0.000	0.000	-17.702

Traceless
	x	y	z
x	-4.608	0.000	0.000
y	0.000	2.031	0.000
z	0.000	0.000	2.577

Polar
3z²-r²	5.154
x²-y²	-4.426
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.491	0.000	0.000
y	0.000	8.684	0.000
z	0.000	0.000	5.476

<r²> (average value of r²) Å²

<r²>	50.523
(<r²>)^1/2	7.108

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-117.122439
Energy at 298.15K	-117.126710
HF Energy	-117.122439
Nuclear repulsion energy	64.762651

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3153	12.62
2	A'	3276	3150	3.92
3	A'	3174	3053	1.46
4	A'	3169	3048	12.55
5	A'	3165	3044	6.93
6	A'	1512	1454	0.64
7	A'	1506	1448	2.98
8	A'	1407	1353	6.77
9	A'	1269	1221	1.63
10	A'	1215	1168	0.29
11	A'	1038	998	0.02
12	A'	923	887	0.01
13	A'	424	408	0.10
14	A"	1002	963	22.01
15	A"	827	795	76.45
16	A"	803	772	0.00
17	A"	551	530	0.00
18	A"	530	510	17.23

Unscaled Zero Point Vibrational Energy (zpe) 14534.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13976.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ

A	B	C
1.81368	0.34410	0.28923

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.445
H2	0.000	1.539
C3	-1.228	-0.197
C4	1.228	-0.197
H5	-2.162	0.364
H6	2.162	0.364
H7	-1.292	-1.286
H8	1.292	-1.286

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0944	1.3859	1.3859	2.1634	2.1632	2.1603	2.1604
H2	1.0944		2.1270	2.1267	2.4611	2.4605	3.1071	3.1070
C3	1.3859	2.1270		2.4564	1.0891	3.4360	1.0911	2.7458
C4	1.3859	2.1267	2.4564		3.4362	1.0890	2.7457	1.0912
H5	2.1634	2.4611	1.0891	3.4362		4.3236	1.8652	3.8281
H6	2.1632	2.4605	3.4360	1.0890	4.3236		3.8278	1.8650
H7	2.1603	3.1071	1.0911	2.7457	1.8652	3.8278		2.5845
H8	2.1604	3.1070	2.7458	1.0912	3.8281	1.8650	2.5845

picture of Allyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.417	C1	C3	H7	120.957
C1	C4	H6	121.413	C1	C4	H8	120.963
H2	C1	C3	117.609	H2	C1	C4	117.582
C3	C1	C4	124.809	H5	C3	H7	117.627
H6	C4	H8	117.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.138
2	H	-0.547
3	C	0.485
4	C	0.486
5	H	-0.379
6	H	-0.380
7	H	-0.401
8	H	-0.401

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.046	0.000	0.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.069	0.000	0.000
y	0.000	-17.701	0.000
z	0.000	0.000	-22.492

Traceless
	x	y	z
x	2.028	0.000	0.000
y	0.000	2.579	0.000
z	0.000	0.000	-4.607

Polar
3z²-r²	-9.214
x²-y²	-0.368
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.683	-0.000	0.000
y	-0.000	5.476	0.000
z	0.000	0.000	4.491

<r²> (average value of r²) Å²

<r²>	50.515
(<r²>)^1/2	7.107

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

using model chemistry: PBE1PBE/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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All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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