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 PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-117.132546
Energy at 298.15K	-117.136737
HF Energy	-117.132546
Nuclear repulsion energy	64.749207

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3150	16.13
2	A₁	3076	3055	6.21
3	A₁	3062	3041	11.73
4	A₁	1469	1459	2.81
5	A₁	1238	1230	1.47
6	A₁	1013	1006	0.04
7	A₁	413	410	0.05
8	A₂	766	761	0.00
9	A₂	532	528	0.00
10	B₁	980	973	19.39
11	B₁	791	785	67.63
12	B₁	514	510	15.54
13	B₂	3170	3148	4.58
14	B₂	3071	3050	7.15
15	B₂	1479	1469	0.88
16	B₂	1380	1370	5.99
17	B₂	1201	1193	0.47
18	B₂	905	899	0.02

Unscaled Zero Point Vibrational Energy (zpe) 14115.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 14018.1 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 PBEPBEultrafine/cc-pVTZ

A	B	C
1.82244	0.34320	0.28881

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.537
C3	1.230	-0.196
C4	-1.230	-0.196
H5	2.163	0.365
H6	-2.163	0.365
H7	1.297	-1.285
H8	-1.297	-1.285

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0949	1.3857	1.3857	2.1642	2.1642	2.1603	2.1603
H2	1.0949		2.1254	2.1254	2.4601	2.4601	3.1063	3.1063
C3	1.3857	2.1254		2.4597	1.0887	3.4387	1.0912	2.7515
C4	1.3857	2.1254	2.4597		3.4387	1.0887	2.7515	1.0912
H5	2.1642	2.4601	1.0887	3.4387		4.3256	1.8636	3.8332
H6	2.1642	2.4601	3.4387	1.0887	4.3256		3.8332	1.8636
H7	2.1603	3.1063	1.0912	2.7515	1.8636	3.8332		2.5939
H8	2.1603	3.1063	2.7515	1.0912	3.8332	1.8636	2.5939

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	121.534	C1	C3	H7	120.966
C1	C4	H6	121.534	C1	C4	H8	120.966
H2	C1	C3	117.439	H2	C1	C4	117.439
C3	C1	C4	125.121	H5	C3	H7	117.500
H6	C4	H8	117.500

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.055
2	H	0.105
3	C	-0.235
4	C	-0.235
5	H	0.110
6	H	0.110
7	H	0.100
8	H	0.100

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	0.064	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.170	0.000	0.000
y	0.000	-18.067	0.000
z	0.000	0.000	-17.815

Traceless
	x	y	z
x	-4.229	0.000	0.000
y	0.000	1.925	0.000
z	0.000	0.000	2.304

Polar
3z²-r²	4.608
x²-y²	-4.102
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	3.249	0.000	0.000
y	0.000	8.434	0.000
z	0.000	0.000	5.266

<r²> (average value of r²) Å²

<r²>	50.525
(<r²>)^1/2	7.108

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-117.132546
Energy at 298.15K	-117.136738
HF Energy	-117.132546
Nuclear repulsion energy	64.749251

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3150	15.59
2	A'	3170	3148	5.08
3	A'	3076	3055	6.20
4	A'	3071	3050	7.14
5	A'	3061	3040	11.77
6	A'	1479	1468	0.88
7	A'	1469	1459	2.82
8	A'	1380	1370	6.00
9	A'	1238	1230	1.47
10	A'	1201	1193	0.47
11	A'	1013	1006	0.04
12	A'	905	899	0.02
13	A'	413	410	0.05
14	A"	980	973	19.38
15	A"	791	785	67.61
16	A"	766	761	0.00
17	A"	532	529	0.01
18	A"	514	511	15.57

Unscaled Zero Point Vibrational Energy (zpe) 14115.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 14018.0 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 PBEPBEultrafine/cc-pVTZ

A	B	C
1.82209	0.34323	0.28882

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.443
H2	0.000	1.538
C3	-1.230	-0.196
C4	1.230	-0.196
H5	-2.163	0.365
H6	2.163	0.365
H7	-1.296	-1.285
H8	1.296	-1.285

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0949	1.3858	1.3858	2.1643	2.1641	2.1599	2.1600
H2	1.0949		2.1257	2.1254	2.4606	2.4599	3.1062	3.1061
C3	1.3858	2.1257		2.4597	1.0888	3.4386	1.0912	2.7509
C4	1.3858	2.1254	2.4597		3.4388	1.0886	2.7507	1.0912
H5	2.1643	2.4606	1.0888	3.4388		4.3257	1.8641	3.8327
H6	2.1641	2.4599	3.4386	1.0886	4.3257		3.8323	1.8639
H7	2.1599	3.1062	1.0912	2.7507	1.8641	3.8323		2.5924
H8	2.1600	3.1061	2.7509	1.0912	3.8327	1.8639	2.5924

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	121.537	C1	C3	H7	120.926
C1	C4	H6	121.533	C1	C4	H8	120.934
H2	C1	C3	117.461	H2	C1	C4	117.427
C3	C1	C4	125.112	H5	C3	H7	117.537
H6	C4	H8	117.532

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.055
2	H	0.105
3	C	-0.235
4	C	-0.235
5	H	0.110
6	H	0.110
7	H	0.100
8	H	0.100

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

	x	y	z	Total
	0.000	0.064	0.000	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.069	0.000	0.000
y	0.000	-17.815	0.000
z	0.000	0.000	-22.170

Traceless
	x	y	z
x	1.924	0.000	0.000
y	0.000	2.304	0.000
z	0.000	0.000	-4.228

Polar
3z²-r²	-8.457
x²-y²	-0.254
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	8.433	-0.000	0.000
y	-0.000	5.266	0.000
z	0.000	0.000	3.249

<r²> (average value of r²) Å²

<r²>	50.523
(<r²>)^1/2	7.108

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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