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-pVDZ

	hartrees
Energy at 0K	-116.483263
Energy at 298.15K	-116.487602
HF Energy	-116.483263
Nuclear repulsion energy	64.719691

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3392	3392	22.94
2	A₁	3308	3308	6.41
3	A₁	3291	3291	10.96
4	A₁	1612	1612	2.49
5	A₁	1322	1322	0.76
6	A₁	1066	1066	0.00
7	A₁	450	450	0.18
8	A₂	793	793	0.00
9	A₂	566	566	0.00
10	B₁	1018	1018	26.74
11	B₁	812	812	78.78
12	B₁	542	542	15.77
13	B₂	3388	3388	7.40
14	B₂	3286	3286	15.64
15	B₂	1607	1607	0.32
16	B₂	1510	1510	3.78
17	B₂	1239	1239	0.09
18	B₂	986	986	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15094.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15094.3 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 ROHF/aug-cc-pVDZ

A	B	C
1.81503	0.34196	0.28775

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

Geometric Data calculated at ROHF/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.449
H2	0.000	1.533
C3	1.233	-0.199
C4	-1.233	-0.199
H5	2.158	0.359
H6	-2.158	0.359
H7	1.299	-1.279
H8	-1.299	-1.279

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0837	1.3932	1.3932	2.1600	2.1600	2.1612	2.1612
H2	1.0837		2.1259	2.1259	2.4567	2.4567	3.0966	3.0966
C3	1.3932	2.1259		2.4668	1.0799	3.4371	1.0816	2.7526
C4	1.3932	2.1259	2.4668		3.4371	1.0799	2.7526	1.0816
H5	2.1600	2.4567	1.0799	3.4371		4.3162	1.8492	3.8249
H6	2.1600	2.4567	3.4371	1.0799	4.3162		3.8249	1.8492
H7	2.1612	3.0966	1.0816	2.7526	1.8492	3.8249		2.5973
H8	2.1612	3.0966	2.7526	1.0816	3.8249	1.8492	2.5973

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	121.194	C1	C3	H7	121.171
C1	C4	H6	121.194	C1	C4	H8	121.171
H2	C1	C3	117.712	H2	C1	C4	117.712
C3	C1	C4	124.576	H5	C3	H7	117.635
H6	C4	H8	117.635

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.599
2	H	-0.423
3	C	0.468
4	C	0.468
5	H	-0.271
6	H	-0.271
7	H	-0.284
8	H	-0.284

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	0.030	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.678	0.000	0.000
y	0.000	-18.133	0.000
z	0.000	0.000	-17.801

Traceless
	x	y	z
x	-4.711	0.000	0.000
y	0.000	2.106	0.000
z	0.000	0.000	2.605

Polar
3z²-r²	5.211
x²-y²	-4.545
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>	50.705
(<r²>)^1/2	7.121

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/aug-cc-pVDZ

	hartrees
Energy at 0K	-116.462207
Energy at 298.15K	-116.466486
HF Energy	-116.462207
Nuclear repulsion energy	64.968301

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3417	11.55
2	A'	3390	3390	13.63
3	A'	3315	3315	2.51
4	A'	3307	3307	13.46
5	A'	3294	3294	10.96
6	A'	1730	1730	3.60
7	A'	1591	1591	2.89
8	A'	1532	1532	5.61
9	A'	1407	1407	0.40
10	A'	1258	1258	2.84
11	A'	1029	1029	0.00
12	A'	991	991	0.05
13	A'	453	453	1.05
14	A"	1111	1111	18.61
15	A"	1024	1024	62.78
16	A"	688	688	0.17
17	A"	609	609	52.59
18	A"	403	403	6.22

Unscaled Zero Point Vibrational Energy (zpe) 15274.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15274.3 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 ROHF/aug-cc-pVDZ

A	B	C
1.82731	0.34455	0.28989

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

Geometric Data calculated at ROHF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.448
H2	-0.086	1.528
C3	-1.224	-0.301
C4	1.224	-0.096
H5	-2.181	0.196
H6	2.111	0.520
H7	-1.210	-1.380
H8	1.367	-1.169

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0837	1.4345	1.3391	2.1953	2.1121	2.1919	2.1166
H2	1.0837		2.1540	2.0861	2.4826	2.4166	3.1179	3.0627
C3	1.4345	2.1540		2.4561	1.0783	3.4343	1.0796	2.7320
C4	1.3391	2.0861	2.4561		3.4171	1.0802	2.7515	1.0820
H5	2.1953	2.4826	1.0783	3.4171		4.3039	1.8515	3.8010
H6	2.1121	2.4166	3.4343	1.0802	4.3039		3.8260	1.8455
H7	2.1919	3.1179	1.0796	2.7515	1.8515	3.8260		2.5851
H8	2.1166	3.0627	2.7320	1.0820	3.8010	1.8455	2.5851

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	121.110	C1	C3	H7	120.697
C1	C4	H6	121.253	C1	C4	H8	121.547
H2	C1	C3	116.912	H2	C1	C4	118.488
C3	C1	C4	124.600	H5	C3	H7	118.193
H6	C4	H8	117.200

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.597
2	H	-0.425
3	C	0.425
4	C	0.526
5	H	-0.267
6	H	-0.283
7	H	-0.290
8	H	-0.283

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

	x	y	z	Total
	-0.198	0.027	0.000	0.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.123	-0.224	0.001
y	-0.224	-17.791	-0.001
z	0.001	-0.001	-22.942

Traceless
	x	y	z
x	2.244	-0.224	0.001
y	-0.224	2.742	-0.001
z	0.001	-0.001	-4.985

Polar
3z²-r²	-9.971
x²-y²	-0.332
xy	-0.224
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>	50.491
(<r²>)^1/2	7.106

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

using model chemistry: ROHF/aug-cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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