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 HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-117.132295
Energy at 298.15K	-117.136567
HF Energy	-117.132295
Nuclear repulsion energy	64.764408

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3153	13.72
2	A₁	3173	3053	1.78
3	A₁	3168	3049	12.98
4	A₁	1506	1449	2.95
5	A₁	1269	1221	1.63
6	A₁	1037	998	0.01
7	A₁	424	408	0.11
8	A₂	803	773	0.00
9	A₂	551	530	0.00
10	B₁	1002	964	22.00
11	B₁	827	796	75.99
12	B₁	530	510	17.09
13	B₂	3275	3151	3.98
14	B₂	3165	3045	7.45
15	B₂	1512	1455	0.62
16	B₂	1408	1354	6.64
17	B₂	1215	1169	0.26
18	B₂	923	888	0.01

Unscaled Zero Point Vibrational Energy (zpe) 14533.0 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 13983.7 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
1.81457	0.34405	0.28921

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

Geometric Data calculated at HSEh1PBE/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		1.0943	1.3858	1.3858	2.1633	2.1633	2.1605	2.1605
H2	1.0943		2.1266	2.1266	2.4608	2.4608	3.1070	3.1070
C3	1.3858	2.1266		2.4566	1.0889	3.4361	1.0910	2.7465
C4	1.3858	2.1266	2.4566		3.4361	1.0889	2.7465	1.0910
H5	2.1633	2.4608	1.0889	3.4361		4.3236	1.8644	3.8285
H6	2.1633	2.4608	3.4361	1.0889	4.3236		3.8285	1.8644
H7	2.1605	3.1070	1.0910	2.7465	1.8644	3.8285		2.5862
H8	2.1605	3.1070	2.7465	1.0910	3.8285	1.8644	2.5862

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	121.434	C1	C3	H7	120.992
C1	C4	H6	121.434	C1	C4	H8	120.992
H2	C1	C3	117.585	H2	C1	C4	117.585
C3	C1	C4	124.829	H5	C3	H7	117.574
H6	C4	H8	117.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.154
2	H	-0.559
3	C	0.510
4	C	0.510
5	H	-0.393
6	H	-0.393
7	H	-0.414
8	H	-0.414

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	-22.482	0.000	0.000
y	0.000	-18.083	0.000
z	0.000	0.000	-17.722

Traceless
	x	y	z
x	-4.579	0.000	0.000
y	0.000	2.019	0.000
z	0.000	0.000	2.560

Polar
3z²-r²	5.120
x²-y²	-4.399
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	4.506	0.000	0.000
y	0.000	8.694	0.000
z	0.000	0.000	5.490

<r²> (average value of r²) Å²

<r²>	50.524
(<r²>)^1/2	7.108

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-117.132295
Energy at 298.15K	-117.136568
HF Energy	-117.132295
Nuclear repulsion energy	64.766380

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3153	13.43
2	A'	3275	3151	4.23
3	A'	3174	3054	2.17
4	A'	3168	3049	12.57
5	A'	3164	3045	7.46
6	A'	1512	1455	0.62
7	A'	1506	1449	2.97
8	A'	1407	1354	6.66
9	A'	1269	1221	1.64
10	A'	1215	1169	0.26
11	A'	1037	998	0.01
12	A'	923	888	0.01
13	A'	425	409	0.11
14	A"	1002	964	21.99
15	A"	827	796	75.97
16	A"	803	773	0.00
17	A"	552	531	0.00
18	A"	530	510	17.15

Unscaled Zero Point Vibrational Energy (zpe) 14533.1 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 13983.7 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
1.81371	0.34415	0.28926

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

Geometric Data calculated at HSEh1PBE/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	0.363
H6	2.162	0.363
H7	-1.292	-1.286
H8	1.292	-1.286

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0943	1.3858	1.3858	2.1634	2.1633	2.1601	2.1602
H2	1.0943		2.1269	2.1266	2.4613	2.4607	3.1069	3.1067
C3	1.3858	2.1269		2.4563	1.0890	3.4359	1.0910	2.7454
C4	1.3858	2.1266	2.4563		3.4360	1.0888	2.7452	1.0911
H5	2.1634	2.4613	1.0890	3.4360		4.3236	1.8649	3.8275
H6	2.1633	2.4607	3.4359	1.0888	4.3236		3.8272	1.8647
H7	2.1601	3.1069	1.0910	2.7452	1.8649	3.8272		2.5837
H8	2.1602	3.1067	2.7454	1.0911	3.8275	1.8647	2.5837

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	121.434	C1	C3	H7	120.946
C1	C4	H6	121.431	C1	C4	H8	120.951
H2	C1	C3	117.613	H2	C1	C4	117.588
C3	C1	C4	124.799	H5	C3	H7	117.620
H6	C4	H8	117.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.153
2	H	-0.559
3	C	0.509
4	C	0.510
5	H	-0.392
6	H	-0.393
7	H	-0.414
8	H	-0.414

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	-18.085	0.000	0.000
y	0.000	-17.722	0.000
z	0.000	0.000	-22.482

Traceless
	x	y	z
x	2.017	0.000	0.000
y	0.000	2.562	0.000
z	0.000	0.000	-4.579

Polar
3z²-r²	-9.157
x²-y²	-0.363
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	8.693	-0.000	0.000
y	-0.000	5.490	0.000
z	0.000	0.000	4.506

<r²> (average value of r²) Å²

<r²>	50.516
(<r²>)^1/2	7.107

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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