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/aug-cc-pVDZ

	hartrees
Energy at 0K	-117.275865
Energy at 298.15K	-117.280143
HF Energy	-117.275865
Nuclear repulsion energy	64.651011

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3153	15.47
2	A₁	3148	3055	1.50
3	A₁	3144	3051	14.47
4	A₁	1508	1463	2.63
5	A₁	1265	1227	1.42
6	A₁	1034	1003	0.00
7	A₁	429	417	0.13
8	A₂	808	784	0.00
9	A₂	547	531	0.00
10	B₁	1003	973	20.69
11	B₁	831	807	76.41
12	B₁	532	516	16.36
13	B₂	3247	3151	4.38
14	B₂	3143	3050	7.11
15	B₂	1508	1464	1.30
16	B₂	1413	1371	5.04
17	B₂	1212	1176	0.82
18	B₂	928	901	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14474.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 14046.2 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
1.81638	0.34197	0.28779

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.539
C3	1.232	-0.197
C4	-1.232	-0.197
H5	2.164	0.366
H6	-2.164	0.366
H7	1.301	-1.286
H8	-1.301	-1.286

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0946	1.3888	1.3888	2.1659	2.1659	2.1646	2.1646
H2	1.0946		2.1283	2.1283	2.4617	2.4617	3.1097	3.1097
C3	1.3888	2.1283		2.4644	1.0890	3.4429	1.0911	2.7577
C4	1.3888	2.1283	2.4644		3.4429	1.0890	2.7577	1.0911
H5	2.1659	2.4617	1.0890	3.4429		4.3289	1.8636	3.8393
H6	2.1659	2.4617	3.4429	1.0890	4.3289		3.8393	1.8636
H7	2.1646	3.1097	1.0911	2.7577	1.8636	3.8393		2.6028
H8	2.1646	3.1097	2.7577	1.0911	3.8393	1.8636	2.6028

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	121.406	C1	C3	H7	121.113
C1	C4	H6	121.406	C1	C4	H8	121.113
H2	C1	C3	117.477	H2	C1	C4	117.477
C3	C1	C4	125.046	H5	C3	H7	117.481
H6	C4	H8	117.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.324
2	H	-0.705
3	C	0.773
4	C	0.773
5	H	-0.528
6	H	-0.528
7	H	-0.554
8	H	-0.554

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	0.056	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.557	0.000	0.000
y	0.000	-18.446	0.000
z	0.000	0.000	-18.011

Traceless
	x	y	z
x	-4.329	0.000	0.000
y	0.000	1.838	0.000
z	0.000	0.000	2.491

Polar
3z²-r²	4.982
x²-y²	-4.111
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	4.568	0.000	0.000
y	0.000	8.911	0.000
z	0.000	0.000	5.557

<r²> (average value of r²) Å²

<r²>	50.852
(<r²>)^1/2	7.131

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-117.275865
Energy at 298.15K	-117.280144
HF Energy	-117.275865
Nuclear repulsion energy	64.650114

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3154	15.30
2	A'	3247	3151	4.53
3	A'	3149	3055	1.25
4	A'	3144	3051	14.64
5	A'	3142	3049	7.17
6	A'	1508	1463	1.30
7	A'	1507	1463	2.62
8	A'	1413	1371	5.05
9	A'	1265	1227	1.43
10	A'	1212	1176	0.82
11	A'	1034	1003	0.00
12	A'	928	901	0.00
13	A'	429	417	0.13
14	A"	1003	973	20.65
15	A"	831	806	76.44
16	A"	808	784	0.00
17	A"	548	531	0.00
18	A"	532	516	16.38

Unscaled Zero Point Vibrational Energy (zpe) 14474.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 14046.1 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/aug-cc-pVDZ

A	B	C
1.81626	0.34197	0.28778

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.444
H2	0.000	1.538
C3	-1.232	-0.197
C4	1.232	-0.197
H5	-2.164	0.366
H6	2.164	0.366
H7	-1.301	-1.286
H8	1.301	-1.286

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0946	1.3890	1.3889	2.1658	2.1657	2.1644	2.1645
H2	1.0946		2.1285	2.1283	2.4616	2.4613	3.1096	3.1095
C3	1.3890	2.1285		2.4645	1.0891	3.4429	1.0911	2.7575
C4	1.3889	2.1283	2.4645		3.4430	1.0889	2.7574	1.0911
H5	2.1658	2.4616	1.0891	3.4430		4.3287	1.8641	3.8392
H6	2.1657	2.4613	3.4429	1.0889	4.3287		3.8390	1.8639
H7	2.1644	3.1096	1.0911	2.7574	1.8641	3.8390		2.6021
H8	2.1645	3.1095	2.7575	1.0911	3.8392	1.8639	2.6021

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	121.385	C1	C3	H7	121.090
C1	C4	H6	121.387	C1	C4	H8	121.096
H2	C1	C3	117.483	H2	C1	C4	117.470
C3	C1	C4	125.047	H5	C3	H7	117.525
H6	C4	H8	117.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.324
2	H	-0.705
3	C	0.772
4	C	0.773
5	H	-0.528
6	H	-0.528
7	H	-0.554
8	H	-0.554

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

	x	y	z	Total
	0.000	0.056	0.000	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.448	0.000	0.000
y	0.000	-18.010	0.000
z	0.000	0.000	-22.557

Traceless
	x	y	z
x	1.835	0.000	0.000
y	0.000	2.493	0.000
z	0.000	0.000	-4.328

Polar
3z²-r²	-8.657
x²-y²	-0.438
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	8.911	0.000	0.000
y	0.000	5.557	0.000
z	0.000	0.000	4.569

<r²> (average value of r²) Å²

<r²>	50.851
(<r²>)^1/2	7.131

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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