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/cc-pVTZ

	hartrees
Energy at 0K	-117.161242
Energy at 298.15K	-117.165519
HF Energy	-117.161242
Nuclear repulsion energy	65.162587

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3133	13.85
2	A₁	3161	3038	2.09
3	A₁	3154	3031	13.09
4	A₁	1516	1457	3.34
5	A₁	1276	1227	1.33
6	A₁	1042	1002	0.06
7	A₁	424	407	0.07
8	A₂	795	764	0.00
9	A₂	557	536	0.00
10	B₁	1014	975	20.50
11	B₁	821	789	73.80
12	B₁	532	511	16.05
13	B₂	3257	3131	3.90
14	B₂	3155	3032	7.39
15	B₂	1513	1455	0.53
16	B₂	1420	1364	7.67
17	B₂	1210	1163	0.06
18	B₂	932	896	0.05

Unscaled Zero Point Vibrational Energy (zpe) 14519.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 13954.8 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/cc-pVTZ

A	B	C
1.83708	0.34816	0.29269

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.529
C3	1.221	-0.196
C4	-1.221	-0.196
H5	2.149	0.360
H6	-2.149	0.360
H7	1.283	-1.277
H8	-1.283	-1.277

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0867	1.3780	1.3780	2.1505	2.1505	2.1460	2.1460
H2	1.0867		2.1137	2.1137	2.4467	2.4467	3.0862	3.0862
C3	1.3780	2.1137		2.4424	1.0812	3.4155	1.0834	2.7280
C4	1.3780	2.1137	2.4424		3.4155	1.0812	2.7280	1.0834
H5	2.1505	2.4467	1.0812	3.4155		4.2977	1.8518	3.8025
H6	2.1505	2.4467	3.4155	1.0812	4.2977		3.8025	1.8518
H7	2.1460	3.0862	1.0834	2.7280	1.8518	3.8025		2.5664
H8	2.1460	3.0862	2.7280	1.0834	3.8025	1.8518	2.5664

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	121.489	C1	C3	H7	120.881
C1	C4	H6	121.489	C1	C4	H8	120.881
H2	C1	C3	117.602	H2	C1	C4	117.602
C3	C1	C4	124.797	H5	C3	H7	117.629
H6	C4	H8	117.629

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.070
2	H	0.124
3	C	-0.255
4	C	-0.255
5	H	0.118
6	H	0.118
7	H	0.110
8	H	0.110

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	0.053	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.110	0.000	0.000
y	0.000	-17.846	0.000
z	0.000	0.000	-17.592

Traceless
	x	y	z
x	-4.391	0.000	0.000
y	0.000	2.005	0.000
z	0.000	0.000	2.386

Polar
3z²-r²	4.772
x²-y²	-4.264
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	3.210	0.000	0.000
y	0.000	8.080	0.000
z	0.000	0.000	5.059

<r²> (average value of r²) Å²

<r²>	49.903
(<r²>)^1/2	7.064

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-117.161242
Energy at 298.15K	-117.165519
HF Energy	-117.161242
Nuclear repulsion energy	65.169011

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3133	13.60
2	A'	3257	3131	4.14
3	A'	3161	3038	2.44
4	A'	3155	3032	7.34
5	A'	3154	3031	12.91
6	A'	1516	1457	3.33
7	A'	1514	1455	0.52
8	A'	1420	1365	7.67
9	A'	1277	1227	1.33
10	A'	1211	1164	0.06
11	A'	1042	1002	0.06
12	A'	932	896	0.05
13	A'	423	407	0.07
14	A"	1014	975	20.54
15	A"	821	789	73.70
16	A"	795	764	0.00
17	A"	557	536	0.00
18	A"	532	511	16.08

Unscaled Zero Point Vibrational Energy (zpe) 14520.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 13955.9 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/cc-pVTZ

A	B	C
1.83804	0.34820	0.29274

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
H2	0.000	1.529
C3	-1.221	-0.196
C4	1.221	-0.196
H5	-2.149	0.360
H6	2.149	0.359
H7	-1.283	-1.277
H8	1.284	-1.277

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0868	1.3778	1.3778	2.1505	2.1503	2.1458	2.1460
H2	1.0868		2.1136	2.1132	2.4470	2.4462	3.0861	3.0860
C3	1.3778	2.1136		2.4422	1.0812	3.4153	1.0834	2.7283
C4	1.3778	2.1132	2.4422		3.4154	1.0811	2.7280	1.0834
H5	2.1505	2.4470	1.0812	3.4154		4.2976	1.8516	3.8028
H6	2.1503	2.4462	3.4153	1.0811	4.2976		3.8023	1.8514
H7	2.1458	3.0861	1.0834	2.7280	1.8516	3.8023		2.5669
H8	2.1460	3.0860	2.7283	1.0834	3.8028	1.8514	2.5669

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	121.516	C1	C3	H7	120.880
C1	C4	H6	121.509	C1	C4	H8	120.900
H2	C1	C3	117.609	H2	C1	C4	117.572
C3	C1	C4	124.820	H5	C3	H7	117.605
H6	C4	H8	117.591

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.069
2	H	0.124
3	C	-0.255
4	C	-0.255
5	H	0.118
6	H	0.118
7	H	0.110
8	H	0.110

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

	x	y	z	Total
	0.000	0.053	0.000	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.844	0.000	0.000
y	0.000	-17.594	0.000
z	0.000	0.000	-22.109

Traceless
	x	y	z
x	2.007	0.000	0.000
y	0.000	2.382	0.000
z	0.000	0.000	-4.390

Polar
3z²-r²	-8.780
x²-y²	-0.250
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	8.079	-0.000	0.000
y	-0.000	5.059	0.000
z	0.000	0.000	3.210

<r²> (average value of r²) Å²

<r²>	49.897
(<r²>)^1/2	7.064

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

using model chemistry: HSEh1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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