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 B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-117.287434
Energy at 298.15K	-117.291682
HF Energy	-117.287434
Nuclear repulsion energy	64.927493

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3125	28.20
2	A₁	3142	3036	5.02
3	A₁	3128	3023	19.59
4	A₁	1528	1477	3.01
5	A₁	1278	1234	0.94
6	A₁	1041	1006	0.09
7	A₁	432	417	0.04
8	A₂	771	745	0.00
9	A₂	550	531	0.00
10	B₁	1007	973	22.50
11	B₁	797	770	86.42
12	B₁	531	513	18.87
13	B₂	3231	3122	8.07
14	B₂	3135	3029	12.94
15	B₂	1522	1471	1.02
16	B₂	1432	1384	6.75
17	B₂	1210	1169	0.25
18	B₂	944	912	0.03

Unscaled Zero Point Vibrational Energy (zpe) 14455.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13968.7 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 B3LYPultrafine/6-311G*

A	B	C
1.83840	0.34428	0.28997

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.441
H2	0.000	1.530
C3	1.228	-0.195
C4	-1.228	-0.195
H5	2.156	0.362
H6	-2.156	0.362
H7	1.300	-1.278
H8	-1.300	-1.278

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0892	1.3831	1.3831	2.1578	2.1578	2.1557	2.1557
H2	1.0892		2.1181	2.1181	2.4524	2.4524	3.0950	3.0950
C3	1.3831	2.1181		2.4558	1.0832	3.4300	1.0853	2.7501
C4	1.3831	2.1181	2.4558		3.4300	1.0832	2.7501	1.0853
H5	2.1578	2.4524	1.0832	3.4300		4.3128	1.8509	3.8261
H6	2.1578	2.4524	3.4300	1.0832	4.3128		3.8261	1.8509
H7	2.1557	3.0950	1.0853	2.7501	1.8509	3.8261		2.6000
H8	2.1557	3.0950	2.7501	1.0853	3.8261	1.8509	2.6000

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	121.594	C1	C3	H7	121.214
C1	C4	H6	121.594	C1	C4	H8	121.214
H2	C1	C3	117.406	H2	C1	C4	117.406
C3	C1	C4	125.189	H5	C3	H7	117.192
H6	C4	H8	117.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	H	0.188
3	C	-0.427
4	C	-0.427
5	H	0.209
6	H	0.209
7	H	0.204
8	H	0.204

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	0.078	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.323	0.000	0.000
y	0.000	-17.893	0.000
z	0.000	0.000	-17.634

Traceless
	x	y	z
x	-4.559	0.000	0.000
y	0.000	2.085	0.000
z	0.000	0.000	2.473

Polar
3z²-r²	4.947
x²-y²	-4.429
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	2.498	0.000	0.000
y	0.000	7.830	0.000
z	0.000	0.000	4.763

<r²> (average value of r²) Å²

<r²>	50.317
(<r²>)^1/2	7.093

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-117.287433
Energy at 298.15K	-117.291685
HF Energy	-117.287433
Nuclear repulsion energy	64.924634

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3125	24.91
2	A'	3229	3120	11.48
3	A'	3140	3034	4.84
4	A'	3133	3028	12.86
5	A'	3127	3022	19.78
6	A'	1528	1477	3.04
7	A'	1522	1471	1.03
8	A'	1432	1384	6.74
9	A'	1278	1235	0.95
10	A'	1209	1169	0.25
11	A'	1041	1006	0.09
12	A'	945	913	0.03
13	A'	432	418	0.04
14	A"	1007	973	22.49
15	A"	798	771	86.51
16	A"	772	746	0.00
17	A"	551	533	0.01
18	A"	532	514	18.77

Unscaled Zero Point Vibrational Energy (zpe) 14455.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13968.1 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 B3LYPultrafine/6-311G*

A	B	C
1.83740	0.34433	0.28999

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
H2	-0.001	1.531
C3	-1.228	-0.197
C4	1.228	-0.194
H5	-2.158	0.360
H6	2.156	0.364
H7	-1.298	-1.280
H8	1.299	-1.277

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0893	1.3837	1.3827	2.1591	2.1578	2.1561	2.1546
H2	1.0893		2.1186	2.1181	2.4536	2.4533	3.0955	3.0946
C3	1.3837	2.1186		2.4556	1.0837	3.4302	1.0854	2.7482
C4	1.3827	2.1181	2.4556		3.4305	1.0831	2.7495	1.0855
H5	2.1591	2.4536	1.0837	3.4305		4.3140	1.8514	3.8248
H6	2.1578	2.4533	3.4302	1.0831	4.3140		3.8256	1.8512
H7	2.1561	3.0955	1.0854	2.7495	1.8514	3.8256		2.5973
H8	2.1546	3.0946	2.7482	1.0855	3.8248	1.8512	2.5973

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	121.622	C1	C3	H7	121.191
C1	C4	H6	121.643	C1	C4	H8	121.137
H2	C1	C3	117.399	H2	C1	C4	117.443
C3	C1	C4	125.158	H5	C3	H7	117.187
H6	C4	H8	117.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	H	0.188
3	C	-0.427
4	C	-0.426
5	H	0.209
6	H	0.209
7	H	0.204
8	H	0.204

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

	x	y	z	Total
	0.000	0.078	0.000	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.893	0.001	0.000
y	0.001	-17.636	0.000
z	0.000	0.000	-22.324

Traceless
	x	y	z
x	2.087	0.001	0.000
y	0.001	2.472	0.000
z	0.000	0.000	-4.559

Polar
3z²-r²	-9.118
x²-y²	-0.256
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	7.831	0.002	0.000
y	0.002	4.764	0.000
z	0.000	0.000	2.498

<r²> (average value of r²) Å²

<r²>	50.316
(<r²>)^1/2	7.093

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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