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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-117.136090
Energy at 298.15K	-117.140273
HF Energy	-117.136090
Nuclear repulsion energy	64.742469

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3139	14.49
2	A₁	3081	3043	5.33
3	A₁	3067	3030	11.43
4	A₁	1470	1452	2.95
5	A₁	1239	1224	1.45
6	A₁	1014	1002	0.04
7	A₁	412	407	0.06
8	A₂	770	760	0.00
9	A₂	534	527	0.00
10	B₁	980	968	20.28
11	B₁	795	786	70.61
12	B₁	513	507	17.74
13	B₂	3176	3137	4.05
14	B₂	3075	3038	6.82
15	B₂	1479	1461	1.16
16	B₂	1380	1363	5.83
17	B₂	1200	1185	0.67
18	B₂	906	895	0.02

Unscaled Zero Point Vibrational Energy (zpe) 14133.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 13962.6 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 PBEPBE/Def2TZVPP

A	B	C
1.81951	0.34330	0.28881

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.539
C3	1.229	-0.197
C4	-1.229	-0.197
H5	2.162	0.364
H6	-2.162	0.364
H7	1.294	-1.286
H8	-1.294	-1.286

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0938	1.3866	1.3866	2.1635	2.1635	2.1607	2.1607
H2	1.0938		2.1269	2.1269	2.4607	2.4607	3.1067	3.1067
C3	1.3866	2.1269		2.4579	1.0886	3.4370	1.0906	2.7474
C4	1.3866	2.1269	2.4579		3.4370	1.0886	2.7474	1.0906
H5	2.1635	2.4607	1.0886	3.4370		4.3240	1.8641	3.8291
H6	2.1635	2.4607	3.4370	1.0886	4.3240		3.8291	1.8641
H7	2.1607	3.1067	1.0906	2.7474	1.8641	3.8291		2.5872
H8	2.1607	3.1067	2.7474	1.0906	3.8291	1.8641	2.5872

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	121.404	C1	C3	H7	120.983
C1	C4	H6	121.404	C1	C4	H8	120.983
H2	C1	C3	117.585	H2	C1	C4	117.585
C3	C1	C4	124.829	H5	C3	H7	117.613
H6	C4	H8	117.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	H	0.091
3	C	-0.179
4	C	-0.179
5	H	0.102
6	H	0.102
7	H	0.082
8	H	0.082

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	-22.336	0.000	0.000
y	0.000	-18.164	0.000
z	0.000	0.000	-17.855

Traceless
	x	y	z
x	-4.326	0.000	0.000
y	0.000	1.932	0.000
z	0.000	0.000	2.395

Polar
3z²-r²	4.789
x²-y²	-4.172
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	3.754	0.000	0.000
y	0.000	8.600	0.000
z	0.000	0.000	5.323

<r²> (average value of r²) Å²

<r²>	50.586
(<r²>)^1/2	7.112

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-117.136090
Energy at 298.15K	-117.140273
HF Energy	-117.136090
Nuclear repulsion energy	64.742247

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3140	13.76
2	A'	3175	3137	4.72
3	A'	3080	3043	5.71
4	A'	3075	3038	6.77
5	A'	3065	3028	11.32
6	A'	1479	1462	1.15
7	A'	1470	1452	2.93
8	A'	1380	1364	5.84
9	A'	1239	1224	1.44
10	A'	1201	1186	0.66
11	A'	1014	1002	0.04
12	A'	906	895	0.02
13	A'	412	407	0.05
14	A"	981	969	20.30
15	A"	796	786	70.55
16	A"	770	761	0.00
17	A"	533	527	0.01
18	A"	513	507	17.73

Unscaled Zero Point Vibrational Energy (zpe) 14133.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 13962.8 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 PBEPBE/Def2TZVPP

A	B	C
1.82169	0.34314	0.28875

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.464
H2	-0.068	1.552
C3	-1.219	-0.225
C4	1.231	-0.178
H5	-2.174	0.285
H6	2.172	0.370
H7	-1.253	-1.313
H8	1.253	-1.265

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0898	1.4008	1.3886	2.1816	2.1743	2.1750	2.1358
H2	1.0898		2.1176	2.1633	2.4584	2.5325	3.1010	3.1114
C3	1.4008	2.1176		2.4510	1.0823	3.4436	1.0888	2.6827
C4	1.3886	2.1633	2.4510		3.4366	1.0892	2.7316	1.0872
H5	2.1816	2.4584	1.0823	3.4366		4.3474	1.8443	3.7617
H6	2.1743	2.5325	3.4436	1.0892	4.3474		3.8170	1.8757
H7	2.1750	3.1010	1.0888	2.7316	1.8443	3.8170		2.5073
H8	2.1358	3.1114	2.6827	1.0872	3.7617	1.8757	2.5073

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	122.430	C1	C3	H7	121.260
C1	C4	H6	122.224	C1	C4	H8	118.732
H2	C1	C3	115.920	H2	C1	C4	121.109
C3	C1	C4	122.971	H5	C3	H7	116.310
H6	C4	H8	119.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	H	0.091
3	C	-0.179
4	C	-0.179
5	H	0.102
6	H	0.102
7	H	0.082
8	H	0.082

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	-18.159	0.000	0.000
y	0.000	-17.858	0.000
z	0.000	0.000	-22.335

Traceless
	x	y	z
x	1.937	0.000	0.000
y	0.000	2.389	0.000
z	0.000	0.000	-4.326

Polar
3z²-r²	-8.653
x²-y²	-0.301
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	8.601	-0.000	0.000
y	-0.000	5.323	0.000
z	0.000	0.000	3.754

<r²> (average value of r²) Å²

<r²>	50.595
(<r²>)^1/2	7.113

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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