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/6-311G*

	hartrees
Energy at 0K	-117.140148
Energy at 298.15K	-117.144395
HF Energy	-117.140148
Nuclear repulsion energy	65.015781

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3131	23.45
2	A₁	3165	3037	1.17
3	A₁	3158	3030	21.07
4	A₁	1527	1465	3.39
5	A₁	1282	1230	1.06
6	A₁	1045	1003	0.18
7	A₁	427	409	0.02
8	A₂	772	741	0.00
9	A₂	554	531	0.00
10	B₁	1007	967	24.64
11	B₁	798	766	88.22
12	B₁	530	509	20.30
13	B₂	3260	3128	6.79
14	B₂	3158	3030	12.60
15	B₂	1525	1464	0.53
16	B₂	1427	1369	8.62
17	B₂	1215	1166	0.03
18	B₂	939	901	0.13

Unscaled Zero Point Vibrational Energy (zpe) 14525.6 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 13938.8 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/6-311G*

A	B	C
1.83397	0.34617	0.29120

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.532
C3	1.224	-0.196
C4	-1.224	-0.196
H5	2.154	0.360
H6	-2.154	0.360
H7	1.292	-1.279
H8	-1.292	-1.279

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0892	1.3807	1.3807	2.1559	2.1559	2.1526	2.1526
H2	1.0892		2.1173	2.1173	2.4522	2.4522	3.0937	3.0937
C3	1.3807	2.1173		2.4488	1.0835	3.4241	1.0857	2.7397
C4	1.3807	2.1173	2.4488		3.4241	1.0835	2.7397	1.0857
H5	2.1559	2.4522	1.0835	3.4241		4.3086	1.8526	3.8163
H6	2.1559	2.4522	3.4241	1.0835	4.3086		3.8163	1.8526
H7	2.1526	3.0937	1.0857	2.7397	1.8526	3.8163		2.5838
H8	2.1526	3.0937	2.7397	1.0857	3.8163	1.8526	2.5838

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	121.591	C1	C3	H7	121.095
C1	C4	H6	121.591	C1	C4	H8	121.095
H2	C1	C3	117.531	H2	C1	C4	117.531
C3	C1	C4	124.938	H5	C3	H7	117.314
H6	C4	H8	117.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	H	0.203
3	C	-0.447
4	C	-0.447
5	H	0.224
6	H	0.224
7	H	0.219
8	H	0.219

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	0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.312	0.000	0.000
y	0.000	-17.623	0.000
z	0.000	0.000	-17.403

Traceless
	x	y	z
x	-4.799	0.000	0.000
y	0.000	2.235	0.000
z	0.000	0.000	2.564

Polar
3z²-r²	5.128
x²-y²	-4.689
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	2.501	0.000	0.000
y	0.000	7.702	0.000
z	0.000	0.000	4.720

<r²> (average value of r²) Å²

<r²>	50.060
(<r²>)^1/2	7.075

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-117.140148
Energy at 298.15K	-117.144396
HF Energy	-117.140148
Nuclear repulsion energy	65.017203

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3130	23.31
2	A'	3259	3128	6.97
3	A'	3165	3037	1.07
4	A'	3158	3030	19.65
5	A'	3157	3030	14.11
6	A'	1527	1465	3.40
7	A'	1526	1464	0.53
8	A'	1427	1369	8.62
9	A'	1282	1230	1.06
10	A'	1215	1166	0.03
11	A'	1046	1003	0.19
12	A'	939	902	0.13
13	A'	427	410	0.02
14	A"	1007	967	24.64
15	A"	798	766	88.25
16	A"	772	741	0.00
17	A"	554	532	0.00
18	A"	531	509	20.26

Unscaled Zero Point Vibrational Energy (zpe) 14525.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 13939.0 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/6-311G*

A	B	C
1.83371	0.34622	0.29123

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.443
H2	0.000	1.532
C3	-1.224	-0.196
C4	1.224	-0.196
H5	-2.155	0.360
H6	2.154	0.360
H7	-1.291	-1.279
H8	1.292	-1.279

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0892	1.3807	1.3807	2.1561	2.1559	2.1524	2.1526
H2	1.0892		2.1175	2.1172	2.4528	2.4522	3.0937	3.0936
C3	1.3807	2.1175		2.4486	1.0836	3.4240	1.0857	2.7394
C4	1.3807	2.1172	2.4486		3.4242	1.0835	2.7391	1.0857
H5	2.1561	2.4528	1.0836	3.4242		4.3088	1.8527	3.8163
H6	2.1559	2.4522	3.4240	1.0835	4.3088		3.8158	1.8525
H7	2.1524	3.0937	1.0857	2.7391	1.8527	3.8158		2.5831
H8	2.1526	3.0936	2.7394	1.0857	3.8163	1.8525	2.5831

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	121.607	C1	C3	H7	121.081
C1	C4	H6	121.602	C1	C4	H8	121.097
H2	C1	C3	117.550	H2	C1	C4	117.524
C3	C1	C4	124.926	H5	C3	H7	117.312
H6	C4	H8	117.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	H	0.203
3	C	-0.447
4	C	-0.447
5	H	0.224
6	H	0.224
7	H	0.219
8	H	0.219

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

	x	y	z	Total
	0.000	0.063	0.000	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.623	0.000	0.000
y	0.000	-17.404	0.000
z	0.000	0.000	-22.312

Traceless
	x	y	z
x	2.235	0.000	0.000
y	0.000	2.564	0.000
z	0.000	0.000	-4.799

Polar
3z²-r²	-9.598
x²-y²	-0.219
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	7.702	-0.000	0.000
y	-0.000	4.720	0.000
z	0.000	0.000	2.501

<r²> (average value of r²) Å²

<r²>	50.057
(<r²>)^1/2	7.075

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

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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