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/cc-pVDZ

	hartrees
Energy at 0K	-116.479114
Energy at 298.15K	-116.483435
HF Energy	-116.479114
Nuclear repulsion energy	64.711217

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3400	2926	22.01
2	A₁	3311	2850	5.90
3	A₁	3295	2836	13.04
4	A₁	1608	1384	2.20
5	A₁	1323	1138	0.61
6	A₁	1068	919	0.02
7	A₁	449	387	0.11
8	A₂	774	666	0.00
9	A₂	568	489	0.00
10	B₁	1023	881	20.93
11	B₁	790	680	65.38
12	B₁	543	467	11.92
13	B₂	3396	2923	7.03
14	B₂	3291	2833	15.00
15	B₂	1606	1382	0.15
16	B₂	1506	1296	3.86
17	B₂	1244	1071	0.05
18	B₂	987	850	0.02

Unscaled Zero Point Vibrational Energy (zpe) 15091.4 cm^-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 12989.1 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/cc-pVDZ

A	B	C
1.81411	0.34214	0.28785

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

Geometric Data calculated at ROHF/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.448
H2	0.000	1.534
C3	1.233	-0.199
C4	-1.233	-0.199
H5	2.159	0.360
H6	-2.159	0.360
H7	1.298	-1.280
H8	-1.298	-1.280

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0854	1.3923	1.3923	2.1611	2.1611	2.1618	2.1618
H2	1.0854		2.1263	2.1263	2.4579	2.4579	3.0990	3.0990
C3	1.3923	2.1263		2.4656	1.0817	3.4378	1.0835	2.7524
C4	1.3923	2.1263	2.4656		3.4378	1.0817	2.7524	1.0835
H5	2.1611	2.4579	1.0817	3.4378		4.3186	1.8521	3.8267
H6	2.1611	2.4579	3.4378	1.0817	4.3186		3.8267	1.8521
H7	2.1618	3.0990	1.0835	2.7524	1.8521	3.8267		2.5965
H8	2.1618	3.0990	2.7524	1.0835	3.8267	1.8521	2.5965

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	121.237	C1	C3	H7	121.155
C1	C4	H6	121.237	C1	C4	H8	121.155
H2	C1	C3	117.694	H2	C1	C4	117.694
C3	C1	C4	124.613	H5	C3	H7	117.608
H6	C4	H8	117.608

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.157
2	H	0.024
3	C	-0.024
4	C	-0.024
5	H	0.049
6	H	0.049
7	H	0.042
8	H	0.042

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	0.044	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.095	0.000	0.000
y	0.000	-17.987	0.000
z	0.000	0.000	-17.768

Traceless
	x	y	z
x	-4.217	0.000	0.000
y	0.000	1.944	0.000
z	0.000	0.000	2.273

Polar
3z²-r²	4.546
x²-y²	-4.107
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>	50.547
(<r²>)^1/2	7.110

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/cc-pVDZ

	hartrees
Energy at 0K	-116.457525
Energy at 298.15K	-116.461775
HF Energy	-116.457525
Nuclear repulsion energy	64.969844

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	2948	10.86
2	A'	3397	2924	14.45
3	A'	3319	2857	1.50
4	A'	3310	2849	14.92
5	A'	3299	2839	12.78
6	A'	1747	1504	1.74
7	A'	1586	1365	2.66
8	A'	1527	1315	5.61
9	A'	1409	1213	0.31
10	A'	1261	1085	2.64
11	A'	1033	889	0.00
12	A'	992	854	0.00
13	A'	453	390	0.84
14	A"	1121	965	15.70
15	A"	1014	873	49.09
16	A"	683	588	0.41
17	A"	579	498	41.86
18	A"	400	344	4.98

Unscaled Zero Point Vibrational Energy (zpe) 15277.7 cm^-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 13149.5 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/cc-pVDZ

A	B	C
1.82768	0.34477	0.29005

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

Geometric Data calculated at ROHF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.447
H2	-0.089	1.529
C3	-1.223	-0.303
C4	1.223	-0.093
H5	-2.183	0.192
H6	2.111	0.526
H7	-1.207	-1.385
H8	1.369	-1.167

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0855	1.4347	1.3365	2.1973	2.1122	2.1932	2.1160
H2	1.0855		2.1545	2.0855	2.4836	2.4176	3.1203	3.0644
C3	1.4347	2.1545		2.4548	1.0801	3.4352	1.0815	2.7319
C4	1.3365	2.0855	2.4548		3.4172	1.0821	2.7515	1.0840
H5	2.1973	2.4836	1.0801	3.4172		4.3062	1.8546	3.8026
H6	2.1122	2.4176	3.4352	1.0821	4.3062		3.8280	1.8480
H7	2.1932	3.1203	1.0815	2.7515	1.8546	3.8280		2.5846
H8	2.1160	3.0644	2.7319	1.0840	3.8026	1.8480	2.5846

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	121.153	C1	C3	H7	120.657
C1	C4	H6	121.335	C1	C4	H8	121.555
H2	C1	C3	116.821	H2	C1	C4	118.513
C3	C1	C4	124.666	H5	C3	H7	118.189
H6	C4	H8	117.110

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.152
2	H	0.025
3	C	-0.034
4	C	-0.029
5	H	0.055
6	H	0.047
7	H	0.049
8	H	0.039

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

	x	y	z	Total
	-0.182	0.048	0.000	0.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.904	-0.189	0.001
y	-0.189	-17.715	-0.001
z	0.001	-0.001	-22.238

Traceless
	x	y	z
x	2.073	-0.189	0.001
y	-0.189	2.356	-0.001
z	0.001	-0.001	-4.429

Polar
3z²-r²	-8.857
x²-y²	-0.188
xy	-0.189
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>	50.276
(<r²>)^1/2	7.091

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

using model chemistry: ROHF/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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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