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/TZVP

	hartrees
Energy at 0K	-117.306852
Energy at 298.15K	-117.311129
HF Energy	-117.306852
Nuclear repulsion energy	65.034274

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3123	16.96
2	A₁	3147	3032	5.45
3	A₁	3134	3020	12.66
4	A₁	1523	1467	3.11
5	A₁	1274	1228	0.87
6	A₁	1040	1002	0.09
7	A₁	433	417	0.04
8	A₂	794	765	0.00
9	A₂	550	530	0.00
10	B₁	1014	977	21.52
11	B₁	820	790	89.72
12	B₁	532	512	19.22
13	B₂	3239	3120	4.60
14	B₂	3141	3026	7.29
15	B₂	1516	1460	1.44
16	B₂	1431	1378	6.21
17	B₂	1213	1168	0.64
18	B₂	942	907	0.03

Unscaled Zero Point Vibrational Energy (zpe) 14491.6 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 13961.2 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/TZVP

A	B	C
1.84210	0.34558	0.29099

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.441
H2	0.000	1.528
C3	1.226	-0.195
C4	-1.226	-0.195
H5	2.152	0.363
H6	-2.152	0.363
H7	1.296	-1.277
H8	-1.296	-1.277

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0871	1.3811	1.3811	2.1533	2.1533	2.1514	2.1514
H2	1.0871		2.1149	2.1149	2.4471	2.4471	3.0895	3.0895
C3	1.3811	2.1149		2.4517	1.0814	3.4236	1.0836	2.7434
C4	1.3811	2.1149	2.4517		3.4236	1.0814	2.7434	1.0836
H5	2.1533	2.4471	1.0814	3.4236		4.3038	1.8498	3.8175
H6	2.1533	2.4471	3.4236	1.0814	4.3038		3.8175	1.8498
H7	2.1514	3.0895	1.0836	2.7434	1.8498	3.8175		2.5911
H8	2.1514	3.0895	2.7434	1.0836	3.8175	1.8498	2.5911

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	121.482	C1	C3	H7	121.122
C1	C4	H6	121.482	C1	C4	H8	121.122
H2	C1	C3	117.434	H2	C1	C4	117.434
C3	C1	C4	125.133	H5	C3	H7	117.397
H6	C4	H8	117.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.048
2	H	0.121
3	C	-0.273
4	C	-0.273
5	H	0.118
6	H	0.118
7	H	0.118
8	H	0.118

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	-22.503	0.000	0.000
y	0.000	-18.174	0.000
z	0.000	0.000	-17.823

Traceless
	x	y	z
x	-4.504	0.000	0.000
y	0.000	1.989	0.000
z	0.000	0.000	2.515

Polar
3z²-r²	5.030
x²-y²	-4.329
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	3.362	0.000	0.000
y	0.000	8.253	0.000
z	0.000	0.000	4.957

<r²> (average value of r²) Å²

<r²>	50.312
(<r²>)^1/2	7.093

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-117.306852
Energy at 298.15K	-117.311130
HF Energy	-117.306852
Nuclear repulsion energy	65.034637

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3123	16.90
2	A'	3238	3120	4.67
3	A'	3147	3032	5.40
4	A'	3141	3026	7.32
5	A'	3134	3019	12.69
6	A'	1523	1467	3.10
7	A'	1516	1460	1.44
8	A'	1431	1378	6.22
9	A'	1274	1228	0.87
10	A'	1213	1169	0.63
11	A'	1041	1002	0.09
12	A'	942	907	0.03
13	A'	433	417	0.04
14	A"	1014	977	21.49
15	A"	820	790	89.76
16	A"	794	765	0.00
17	A"	550	530	0.00
18	A"	532	513	19.20

Unscaled Zero Point Vibrational Energy (zpe) 14491.8 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 13961.4 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/TZVP

A	B	C
1.84243	0.34556	0.29099

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
H2	0.000	1.528
C3	-1.226	-0.196
C4	1.226	-0.195
H5	-2.152	0.363
H6	2.152	0.363
H7	-1.296	-1.277
H8	1.296	-1.277

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0872	1.3811	1.3810	2.1532	2.1531	2.1514	2.1515
H2	1.0872		2.1150	2.1147	2.4469	2.4465	3.0895	3.0895
C3	1.3811	2.1150		2.4517	1.0815	3.4235	1.0836	2.7438
C4	1.3810	2.1147	2.4517		3.4236	1.0814	2.7436	1.0836
H5	2.1532	2.4469	1.0815	3.4236		4.3035	1.8501	3.8179
H6	2.1531	2.4465	3.4235	1.0814	4.3035		3.8176	1.8499
H7	2.1514	3.0895	1.0836	2.7436	1.8501	3.8176		2.5915
H8	2.1515	3.0895	2.7438	1.0836	3.8179	1.8499	2.5915

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	121.464	C1	C3	H7	121.116
C1	C4	H6	121.465	C1	C4	H8	121.133
H2	C1	C3	117.434	H2	C1	C4	117.418
C3	C1	C4	125.148	H5	C3	H7	117.420
H6	C4	H8	117.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.048
2	H	0.121
3	C	-0.273
4	C	-0.273
5	H	0.118
6	H	0.118
7	H	0.118
8	H	0.118

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	-18.175	-0.000	0.000
y	-0.000	-17.823	0.000
z	0.000	0.000	-22.503

Traceless
	x	y	z
x	1.988	-0.000	0.000
y	-0.000	2.516	0.000
z	0.000	0.000	-4.504

Polar
3z²-r²	-9.008
x²-y²	-0.352
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	8.253	0.000	0.000
y	0.000	4.957	0.000
z	0.000	0.000	3.362

<r²> (average value of r²) Å²

<r²>	50.313
(<r²>)^1/2	7.093

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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