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/6-311G*

	hartrees
Energy at 0K	-116.489651
Energy at 298.15K	-116.493977
HF Energy	-116.489651
Nuclear repulsion energy	64.939567

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3390	2901	38.79
2	A₁	3308	2831	6.55
3	A₁	3294	2818	19.21
4	A₁	1634	1398	2.45
5	A₁	1336	1143	0.38
6	A₁	1068	914	0.04
7	A₁	452	387	0.09
8	A₂	776	664	0.00
9	A₂	571	489	0.00
10	B₁	1028	880	26.08
11	B₁	795	680	87.80
12	B₁	546	467	16.50
13	B₂	3386	2897	12.15
14	B₂	3290	2815	23.20
15	B₂	1626	1391	0.26
16	B₂	1529	1308	3.93
17	B₂	1236	1057	0.14
18	B₂	1003	858	0.02

Unscaled Zero Point Vibrational Energy (zpe) 15133.2 cm^-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 12948.0 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/6-311G*

A	B	C
1.83232	0.34365	0.28938

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

Geometric Data calculated at ROHF/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.526
C3	1.230	-0.198
C4	-1.230	-0.198
H5	2.152	0.354
H6	-2.152	0.354
H7	1.298	-1.272
H8	-1.298	-1.272

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0783	1.3893	1.3893	2.1537	2.1537	2.1544	2.1544
H2	1.0783		2.1177	2.1177	2.4499	2.4499	3.0841	3.0841
C3	1.3893	2.1177		2.4605	1.0743	3.4268	1.0760	2.7471
C4	1.3893	2.1177	2.4605		3.4268	1.0743	2.7471	1.0760
H5	2.1537	2.4499	1.0743	3.4268		4.3034	1.8365	3.8141
H6	2.1537	2.4499	3.4268	1.0743	4.3034		3.8141	1.8365
H7	2.1544	3.0841	1.0760	2.7471	1.8365	3.8141		2.5966
H8	2.1544	3.0841	2.7471	1.0760	3.8141	1.8365	2.5966

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	121.380	C1	C3	H7	121.309
C1	C4	H6	121.380	C1	C4	H8	121.309
H2	C1	C3	117.682	H2	C1	C4	117.682
C3	C1	C4	124.636	H5	C3	H7	117.311
H6	C4	H8	117.311

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.221
2	H	0.210
3	C	-0.440
4	C	-0.440
5	H	0.225
6	H	0.225
7	H	0.220
8	H	0.220

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	0.041	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.434	0.000	0.000
y	0.000	-17.872	0.000
z	0.000	0.000	-17.634

Traceless
	x	y	z
x	-4.681	0.000	0.000
y	0.000	2.163	0.000
z	0.000	0.000	2.519

Polar
3z²-r²	5.038
x²-y²	-4.563
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>	50.341
(<r²>)^1/2	7.095

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/6-311G*

	hartrees
Energy at 0K	-116.467991
Energy at 298.15K	-116.472237
HF Energy	-116.467991
Nuclear repulsion energy	65.201629

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	2923	20.70
2	A'	3385	2896	24.50
3	A'	3317	2838	2.47
4	A'	3309	2831	20.89
5	A'	3296	2820	19.88
6	A'	1752	1499	2.05
7	A'	1613	1381	2.58
8	A'	1553	1329	5.28
9	A'	1423	1217	0.25
10	A'	1272	1089	2.53
11	A'	1031	882	0.00
12	A'	1006	861	0.01
13	A'	455	390	0.80
14	A"	1128	965	19.00
15	A"	1019	871	63.41
16	A"	686	587	0.73
17	A"	571	489	57.96
18	A"	400	342	7.39

Unscaled Zero Point Vibrational Energy (zpe) 15316.0 cm^-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 13104.4 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 ROHF/6-311G*

A	B	C
1.84651	0.34627	0.29159

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

Geometric Data calculated at ROHF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.446
H2	-0.090	1.520
C3	-1.220	-0.305
C4	1.220	-0.089
H5	-2.175	0.183
H6	2.102	0.524
H7	-1.205	-1.379
H8	1.371	-1.155

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0783	1.4329	1.3321	2.1910	2.1037	2.1870	2.1080
H2	1.0783		2.1469	2.0756	2.4768	2.4083	3.1063	3.0489
C3	1.4329	2.1469		2.4496	1.0725	3.4245	1.0738	2.7271
C4	1.3321	2.0756	2.4496		3.4060	1.0749	2.7467	1.0767
H5	2.1910	2.4768	1.0725	3.4060		4.2910	1.8386	3.7903
H6	2.1037	2.4083	3.4245	1.0749	4.2910		3.8161	1.8322
H7	2.1870	3.1063	1.0738	2.7467	1.8386	3.8161		2.5859
H8	2.1080	3.0489	2.7271	1.0767	3.7903	1.8322	2.5859

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	121.301	C1	C3	H7	120.818
C1	C4	H6	121.481	C1	C4	H8	121.758
H2	C1	C3	116.803	H2	C1	C4	118.505
C3	C1	C4	124.692	H5	C3	H7	117.881
H6	C4	H8	116.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	H	0.211
3	C	-0.449
4	C	-0.452
5	H	0.233
6	H	0.224
7	H	0.229
8	H	0.217

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

	x	y	z	Total
	-0.193	0.044	0.000	0.198
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.804	-0.191	0.001
y	-0.191	-17.589	-0.001
z	0.001	-0.001	-22.608

Traceless
	x	y	z
x	2.295	-0.191	0.001
y	-0.191	2.617	-0.001
z	0.001	-0.001	-4.912

Polar
3z²-r²	-9.823
x²-y²	-0.215
xy	-0.191
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>	50.085
(<r²>)^1/2	7.077

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

using model chemistry: ROHF/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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