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 ROHF/aug-cc-pVTZ

	hartrees
Energy at 0K	-116.512745
Energy at 298.15K	-116.517099
HF Energy	-116.512745
Nuclear repulsion energy	65.098220

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 ROHF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3375	3375	21.90
2	A₁	3290	3290	2.98
3	A₁	3279	3279	14.05
4	A₁	1626	1626	2.48
5	A₁	1332	1332	0.68
6	A₁	1067	1067	0.00
7	A₁	451	451	0.18
8	A₂	798	798	0.00
9	A₂	571	571	0.00
10	B₁	1032	1032	25.71
11	B₁	818	818	78.44
12	B₁	547	547	16.14
13	B₂	3371	3371	7.41
14	B₂	3275	3275	15.12
15	B₂	1615	1615	0.47
16	B₂	1523	1523	3.64
17	B₂	1228	1228	0.14
18	B₂	997	997	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15095.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15095.9 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 ROHF/aug-cc-pVTZ

A	B	C
1.83866	0.34561	0.29092

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.523
C3	1.227	-0.198
C4	-1.227	-0.198
H5	2.146	0.355
H6	-2.146	0.355
H7	1.292	-1.270
H8	-1.292	-1.270

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0761	1.3858	1.3858	2.1476	2.1476	2.1481	2.1481
H2	1.0761		2.1131	2.1131	2.4428	2.4428	3.0767	3.0767
C3	1.3858	2.1131		2.4540	1.0722	3.4177	1.0739	2.7375
C4	1.3858	2.1131	2.4540		3.4177	1.0722	2.7375	1.0739
H5	2.1476	2.4428	1.0722	3.4177		4.2914	1.8354	3.8022
H6	2.1476	2.4428	3.4177	1.0722	4.2914		3.8022	1.8354
H7	2.1481	3.0767	1.0739	2.7375	1.8354	3.8022		2.5838
H8	2.1481	3.0767	2.7375	1.0739	3.8022	1.8354	2.5838

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	121.264	C1	C3	H7	121.167
C1	C4	H6	121.264	C1	C4	H8	121.167
H2	C1	C3	117.701	H2	C1	C4	117.701
C3	C1	C4	124.597	H5	C3	H7	117.569
H6	C4	H8	117.569

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.061
2	H	0.372
3	C	-0.953
4	C	-0.953
5	H	0.461
6	H	0.461
7	H	0.337
8	H	0.337

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	0.025	0.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.457	0.000	0.000
y	0.000	-18.095	0.000
z	0.000	0.000	-17.776

Traceless
	x	y	z
x	-4.522	0.000	0.000
y	0.000	2.021	0.000
z	0.000	0.000	2.501

Polar
3z²-r²	5.001
x²-y²	-4.362
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	50.216
(<r²>)^1/2	7.086

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/aug-cc-pVTZ

	hartrees
Energy at 0K	-116.491772
Energy at 298.15K	-116.496060
HF Energy	-116.491772
Nuclear repulsion energy	65.344658

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 ROHF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3400	11.02
2	A'	3370	3370	13.34
3	A'	3300	3300	2.85
4	A'	3292	3292	11.27
5	A'	3281	3281	12.22
6	A'	1731	1731	3.74
7	A'	1603	1603	2.57
8	A'	1545	1545	5.28
9	A'	1415	1415	0.37
10	A'	1264	1264	2.70
11	A'	1025	1025	0.00
12	A'	1000	1000	0.06
13	A'	454	454	1.06
14	A"	1125	1125	16.88
15	A"	1030	1030	63.05
16	A"	694	694	0.07
17	A"	609	609	52.37
18	A"	404	404	6.43

Unscaled Zero Point Vibrational Energy (zpe) 15271.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15271.2 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 ROHF/aug-cc-pVTZ

A	B	C
1.85064	0.34817	0.29304

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.445
H2	-0.087	1.518
C3	-1.217	-0.302
C4	1.217	-0.093
H5	-2.169	0.189
H6	2.098	0.520
H7	-1.202	-1.373
H8	1.361	-1.158

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0761	1.4284	1.3309	2.1837	2.0990	2.1799	2.1032
H2	1.0761		2.1422	2.0727	2.4694	2.4020	3.0988	3.0425
C3	1.4284	2.1422		2.4436	1.0705	3.4154	1.0718	2.7172
C4	1.3309	2.0727	2.4436		3.3976	1.0726	2.7369	1.0745
H5	2.1837	2.4694	1.0705	3.3976		4.2791	1.8378	3.7784
H6	2.0990	2.4020	3.4154	1.0726	4.2791		3.8039	1.8319
H7	2.1799	3.0988	1.0718	2.7369	1.8378	3.8039		2.5722
H8	2.1032	3.0425	2.7172	1.0745	3.7784	1.8319	2.5722

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	121.157	C1	C3	H7	120.692
C1	C4	H6	121.313	C1	C4	H8	121.568
H2	C1	C3	116.894	H2	C1	C4	118.496
C3	C1	C4	124.610	H5	C3	H7	118.151
H6	C4	H8	117.119

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.060
2	H	0.378
3	C	-0.966
4	C	-0.966
5	H	0.481
6	H	0.450
7	H	0.332
8	H	0.351

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

	x	y	z	Total
	-0.194	0.020	0.000	0.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.086	-0.228	0.001
y	-0.228	-17.770	-0.001
z	0.001	-0.001	-22.719

Traceless
	x	y	z
x	2.159	-0.228	0.001
y	-0.228	2.632	-0.001
z	0.001	-0.001	-4.791

Polar
3z²-r²	-9.582
x²-y²	-0.316
xy	-0.228
xz	0.001
yz	-0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	50.011
(<r²>)^1/2	7.072

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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