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 mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-117.272958
Energy at 298.15K	-117.277234
HF Energy	-117.272958
Nuclear repulsion energy	65.191263

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3127	12.38
2	A₁	3167	3034	2.18
3	A₁	3159	3027	11.62
4	A₁	1521	1457	2.97
5	A₁	1278	1224	1.38
6	A₁	1043	999	0.03
7	A₁	423	405	0.10
8	A₂	799	766	0.00
9	A₂	553	530	0.00
10	B₁	1013	970	21.26
11	B₁	825	790	74.64
12	B₁	530	508	17.64
13	B₂	3262	3125	3.70
14	B₂	3161	3028	7.00
15	B₂	1517	1453	0.92
16	B₂	1423	1364	6.41
17	B₂	1209	1158	0.18
18	B₂	934	894	0.01

Unscaled Zero Point Vibrational Energy (zpe) 14538.9 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 13929.8 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 mPW1PW91/aug-cc-pVTZ

A	B	C
1.84143	0.34815	0.29279

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.527
C3	1.221	-0.196
C4	-1.221	-0.196
H5	2.147	0.360
H6	-2.147	0.360
H7	1.286	-1.276
H8	-1.286	-1.276

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0854	1.3777	1.3777	2.1489	2.1489	2.1458	2.1458
H2	1.0854		2.1119	2.1119	2.4441	2.4441	3.0841	3.0841
C3	1.3777	2.1119		2.4425	1.0800	3.4141	1.0822	2.7299
C4	1.3777	2.1119	2.4425		3.4141	1.0800	2.7299	1.0822
H5	2.1489	2.4441	1.0800	3.4141		4.2946	1.8489	3.8030
H6	2.1489	2.4441	3.4141	1.0800	4.2946		3.8030	1.8489
H7	2.1458	3.0841	1.0822	2.7299	1.8489	3.8030		2.5718
H8	2.1458	3.0841	2.7299	1.0822	3.8030	1.8489	2.5718

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	121.461	C1	C3	H7	120.995
C1	C4	H6	121.461	C1	C4	H8	120.995
H2	C1	C3	117.571	H2	C1	C4	117.571
C3	C1	C4	124.859	H5	C3	H7	117.544
H6	C4	H8	117.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.008
2	H	0.338
3	C	-0.758
4	C	-0.758
5	H	0.359
6	H	0.359
7	H	0.225
8	H	0.225

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	0.040	0.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.267	0.000	0.000
y	0.000	-17.980	0.000
z	0.000	0.000	-17.628

Traceless
	x	y	z
x	-4.463	0.000	0.000
y	0.000	1.967	0.000
z	0.000	0.000	2.496

Polar
3z²-r²	4.992
x²-y²	-4.287
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	4.438	0.000	0.000
y	0.000	8.562	0.000
z	0.000	0.000	5.423

<r²> (average value of r²) Å²

<r²>	49.955
(<r²>)^1/2	7.068

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-117.272958
Energy at 298.15K	-117.277235
HF Energy	-117.272958
Nuclear repulsion energy	65.193721

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3127	12.24
2	A'	3261	3125	3.83
3	A'	3166	3034	2.15
4	A'	3160	3028	6.99
5	A'	3159	3026	11.66
6	A'	1521	1457	2.99
7	A'	1517	1453	0.91
8	A'	1423	1364	6.43
9	A'	1278	1225	1.39
10	A'	1209	1158	0.18
11	A'	1043	999	0.03
12	A'	934	895	0.01
13	A'	423	405	0.10
14	A"	1013	970	21.26
15	A"	825	790	74.62
16	A"	799	766
17	A"	554	530	0.00
18	A"	531	508	17.67

Unscaled Zero Point Vibrational Energy (zpe) 14539.1 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 13929.9 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 mPW1PW91/aug-cc-pVTZ

A	B	C
1.84070	0.34825	0.29285

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
H2	0.000	1.528
C3	-1.221	-0.196
C4	1.221	-0.196
H5	-2.147	0.360
H6	2.147	0.360
H7	-1.285	-1.276
H8	1.285	-1.276

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0854	1.3777	1.3776	2.1490	2.1488	2.1454	2.1457
H2	1.0854		2.1123	2.1119	2.4447	2.4439	3.0841	3.0840
C3	1.3777	2.1123		2.4421	1.0801	3.4138	1.0822	2.7292
C4	1.3776	2.1119	2.4421		3.4139	1.0800	2.7288	1.0822
H5	2.1490	2.4447	1.0801	3.4139		4.2946	1.8494	3.8024
H6	2.1488	2.4439	3.4138	1.0800	4.2946		3.8019	1.8491
H7	2.1454	3.0841	1.0822	2.7288	1.8494	3.8019		2.5699
H8	2.1457	3.0840	2.7292	1.0822	3.8024	1.8491	2.5699

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	121.465	C1	C3	H7	120.955
C1	C4	H6	121.459	C1	C4	H8	120.978
H2	C1	C3	117.602	H2	C1	C4	117.564
C3	C1	C4	124.834	H5	C3	H7	117.580
H6	C4	H8	117.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.007
2	H	0.338
3	C	-0.758
4	C	-0.758
5	H	0.359
6	H	0.360
7	H	0.226
8	H	0.226

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

	x	y	z	Total
	0.000	0.040	0.000	0.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.982	0.000	0.000
y	0.000	-17.627	0.000
z	0.000	0.000	-22.267

Traceless
	x	y	z
x	1.965	0.000	0.000
y	0.000	2.498	0.000
z	0.000	0.000	-4.462

Polar
3z²-r²	-8.925
x²-y²	-0.355
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	8.560	-0.000	0.000
y	-0.000	5.423	0.000
z	0.000	0.000	4.438

<r²> (average value of r²) Å²

<r²>	49.948
(<r²>)^1/2	7.067

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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