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/TZVP

	hartrees
Energy at 0K	-117.130839
Energy at 298.15K	-117.135027
HF Energy	-117.130839
Nuclear repulsion energy	64.685238

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3142	15.27
2	A₁	3081	3046	6.33
3	A₁	3067	3032	11.77
4	A₁	1472	1455	3.13
5	A₁	1239	1225	1.14
6	A₁	1014	1002	0.15
7	A₁	417	412	0.01
8	A₂	764	756	0.00
9	A₂	529	523	0.00
10	B₁	977	966	22.07
11	B₁	791	782	83.58
12	B₁	513	508	20.07
13	B₂	3175	3139	4.05
14	B₂	3076	3041	6.57
15	B₂	1480	1463	1.33
16	B₂	1383	1367	6.62
17	B₂	1205	1191	0.80
18	B₂	908	898	0.08

Unscaled Zero Point Vibrational Energy (zpe) 14134.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 13973.3 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/TZVP

A	B	C
1.81926	0.34247	0.28822

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.539
C3	1.231	-0.196
C4	-1.231	-0.196
H5	2.165	0.365
H6	-2.165	0.365
H7	1.300	-1.286
H8	-1.300	-1.286

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0958	1.3871	1.3871	2.1663	2.1663	2.1634	2.1634
H2	1.0958		2.1274	2.1274	2.4624	2.4624	3.1098	3.1098
C3	1.3871	2.1274		2.4620	1.0898	3.4420	1.0921	2.7558
C4	1.3871	2.1274	2.4620		3.4420	1.0898	2.7558	1.0921
H5	2.1663	2.4624	1.0898	3.4420		4.3298	1.8643	3.8385
H6	2.1663	2.4624	3.4420	1.0898	4.3298		3.8385	1.8643
H7	2.1634	3.1098	1.0921	2.7558	1.8643	3.8385		2.6002
H8	2.1634	3.1098	2.7558	1.0921	3.8385	1.8643	2.6002

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	121.536	C1	C3	H7	121.066
C1	C4	H6	121.536	C1	C4	H8	121.066
H2	C1	C3	117.439	H2	C1	C4	117.439
C3	C1	C4	125.122	H5	C3	H7	117.398
H6	C4	H8	117.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	H	0.118
3	C	-0.275
4	C	-0.275
5	H	0.120
6	H	0.120
7	H	0.119
8	H	0.119

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	0.071	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.496	0.000	0.000
y	0.000	-18.103	0.000
z	0.000	0.000	-17.776

Traceless
	x	y	z
x	-4.556	0.000	0.000
y	0.000	2.033	0.000
z	0.000	0.000	2.524

Polar
3z²-r²	5.047
x²-y²	-4.393
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	3.384	0.000	0.000
y	0.000	8.476	0.000
z	0.000	0.000	5.124

<r²> (average value of r²) Å²

<r²>	50.675
(<r²>)^1/2	7.119

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-117.130839
Energy at 298.15K	-117.135028
HF Energy	-117.130839
Nuclear repulsion energy	64.687943

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3142	14.77
2	A'	3175	3139	4.43
3	A'	3081	3046	6.45
4	A'	3076	3040	6.56
5	A'	3066	3031	11.82
6	A'	1481	1464	1.30
7	A'	1472	1455	3.12
8	A'	1383	1367	6.67
9	A'	1239	1225	1.15
10	A'	1206	1192	0.78
11	A'	1014	1003	0.14
12	A'	909	898	0.07
13	A'	417	412	0.01
14	A"	978	967	22.02
15	A"	790	781	83.52
16	A"	764	755	0.00
17	A"	530	523	0.01
18	A"	514	508	20.17

Unscaled Zero Point Vibrational Energy (zpe) 14134.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 13973.8 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 PBEPBEultrafine/TZVP

A	B	C
1.82020	0.34245	0.28822

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.443
H2	0.000	1.539
C3	-1.231	-0.196
C4	1.231	-0.196
H5	-2.165	0.366
H6	2.164	0.366
H7	-1.300	-1.286
H8	1.300	-1.286

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0960	1.3870	1.3869	2.1660	2.1658	2.1627	2.1628
H2	1.0960		2.1273	2.1270	2.4619	2.4613	3.1094	3.1093
C3	1.3870	2.1273		2.4623	1.0899	3.4419	1.0921	2.7557
C4	1.3869	2.1270	2.4623		3.4421	1.0897	2.7556	1.0922
H5	2.1660	2.4619	1.0899	3.4421		4.3292	1.8651	3.8384
H6	2.1658	2.4613	3.4419	1.0897	4.3292		3.8381	1.8649
H7	2.1627	3.1094	1.0921	2.7556	1.8651	3.8381		2.5995
H8	2.1628	3.1093	2.7557	1.0922	3.8384	1.8649	2.5995

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	121.514	C1	C3	H7	121.017
C1	C4	H6	121.511	C1	C4	H8	121.024
H2	C1	C3	117.432	H2	C1	C4	117.405
C3	C1	C4	125.162	H5	C3	H7	117.469
H6	C4	H8	117.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	H	0.118
3	C	-0.275
4	C	-0.275
5	H	0.120
6	H	0.120
7	H	0.119
8	H	0.119

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

	x	y	z	Total
	0.000	0.071	0.000	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.105	0.000	0.000
y	0.000	-17.776	0.000
z	0.000	0.000	-22.496

Traceless
	x	y	z
x	2.031	0.000	0.000
y	0.000	2.524	0.000
z	0.000	0.000	-4.555

Polar
3z²-r²	-9.110
x²-y²	-0.329
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	8.476	-0.000	0.000
y	-0.000	5.124	0.000
z	0.000	0.000	3.384

<r²> (average value of r²) Å²

<r²>	50.672
(<r²>)^1/2	7.118

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

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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