CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31+G**

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 B3LYPultrafine/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-117.275815
Energy at 298.15K	-117.280067
HF Energy	-117.275815
Nuclear repulsion energy	64.755260

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3134	15.81
2	A'	3251	3130	8.15
3	A'	3158	3040	3.92
4	A'	3152	3035	7.98
5	A'	3147	3030	15.87
6	A'	1526	1469	2.64
7	A'	1522	1465	1.42
8	A'	1425	1372	4.68
9	A'	1272	1225	0.93
10	A'	1214	1169	0.80
11	A'	1038	1000	0.08
12	A'	938	903	0.02
13	A'	428	412	0.05
14	A"	1008	970	22.76
15	A"	812	782	93.06
16	A"	787	758	0.00
17	A"	549	528	0.01
18	A"	530	511	20.72

Unscaled Zero Point Vibrational Energy (zpe) 14506.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 13965.3 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 B3LYPultrafine/6-31+G**

A	B	C
1.82400	0.34262	0.28844

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.444
H2	-0.001	1.534
C3	-1.231	-0.198
C4	1.231	-0.195
H5	-2.162	0.360
H6	2.161	0.363
H7	-1.298	-1.283
H8	1.298	-1.280

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0901	1.3887	1.3878	2.1636	2.1625	2.1602	2.1586
H2	1.0901		2.1246	2.1243	2.4592	2.4593	3.1010	3.1002
C3	1.3887	2.1246		2.4627	1.0850	3.4383	1.0867	2.7513
C4	1.3878	2.1243	2.4627		3.4385	1.0844	2.7529	1.0868
H5	2.1636	2.4592	1.0850	3.4385		4.3229	1.8560	3.8292
H6	2.1625	2.4593	3.4383	1.0844	4.3229		3.8302	1.8559
H7	2.1602	3.1010	1.0867	2.7529	1.8560	3.8302		2.5960
H8	2.1586	3.1002	2.7513	1.0868	3.8292	1.8559	2.5960

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	121.513	C1	C3	H7	121.055
C1	C4	H6	121.545	C1	C4	H8	120.981
H2	C1	C3	117.479	H2	C1	C4	117.528
C3	C1	C4	124.994	H5	C3	H7	117.432
H6	C4	H8	117.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.119
2	H	0.127
3	C	-0.398
4	C	-0.398
5	H	0.139
6	H	0.139
7	H	0.136
8	H	0.136

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

	x	y	z	Total
	0.000	0.066	0.000	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.283	0.001	0.000
y	0.001	-17.875	0.000
z	0.000	0.000	-22.784

Traceless
	x	y	z
x	2.046	0.001	0.000
y	0.001	2.659	0.000
z	0.000	0.000	-4.704

Polar
3z²-r²	-9.409
x²-y²	-0.408
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	8.453	0.002	0.000
y	0.002	4.995	0.000
z	0.000	0.000	3.929

<r²> (average value of r²) Å²

<r²>	50.728
(<r²>)^1/2	7.122

	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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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