CCCBDB calculation results Page

using model chemistry: TPSSh/3-21G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	²A^"

State

Conformation

minimum conformation

conformer description

state description

yes

²A^"

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at TPSSh/3-21G*

Rotational Constants (cm^-1) from geometry optimized at TPSSh/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-116.627576
Energy at 298.15K	-116.631854
HF Energy	-116.627576
Nuclear repulsion energy	64.724394

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 TPSSh/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3137	23.52
2	A'	3244	3132	6.82
3	A'	3154	3046	3.15
4	A'	3149	3041	12.07
5	A'	3146	3038	14.27
6	A'	1558	1504	2.58
7	A'	1534	1481	0.79
8	A'	1464	1414	5.02
9	A'	1293	1249	0.27
10	A'	1221	1179	0.00
11	A'	1050	1014	0.36
12	A'	967	933	0.30
13	A'	434	419	0.01
14	A"	1022	987	24.64
15	A"	815	787	101.90
16	A"	788	761	0.01
17	A"	556	537	0.00
18	A"	534	516	18.23

Unscaled Zero Point Vibrational Energy (zpe) 14588.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 14088.3 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 TPSSh/3-21G*

A	B	C
1.81049	0.34317	0.28849

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.448
H2	0.000	1.538
C3	-1.230	-0.198
C4	1.230	-0.198
H5	-2.163	0.357
H6	2.163	0.357
H7	-1.291	-1.284
H8	1.292	-1.283

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0898	1.3899	1.3897	2.1648	2.1647	2.1604	2.1605
H2	1.0898		2.1280	2.1277	2.4644	2.4641	3.1031	3.1031
C3	1.3899	2.1280		2.4607	1.0851	3.4383	1.0871	2.7460
C4	1.3897	2.1277	2.4607		3.4382	1.0851	2.7456	1.0871
H5	2.1648	2.4644	1.0851	3.4382		4.3256	1.8575	3.8245
H6	2.1647	2.4641	3.4383	1.0851	4.3256		3.8241	1.8571
H7	2.1604	3.1031	1.0871	2.7456	1.8575	3.8241		2.5836
H8	2.1605	3.1031	2.7460	1.0871	3.8245	1.8571	2.5836

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	121.522	C1	C3	H7	120.937
C1	C4	H6	121.532	C1	C4	H8	120.969
H2	C1	C3	117.719	H2	C1	C4	117.707
C3	C1	C4	124.575	H5	C3	H7	117.541
H6	C4	H8	117.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	H	0.212
3	C	-0.390
4	C	-0.389
5	H	0.205
6	H	0.205
7	H	0.201
8	H	0.201

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

	x	y	z	Total
	0.000	0.037	0.000	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.021	-0.000	0.000
y	-0.000	4.333	0.000
z	0.000	0.000	1.346

<r²> (average value of r²) Å²

<r²>	50.261
(<r²>)^1/2	7.089

	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: TPSSh/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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