CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G*

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 (D3H)

Jump to S1C2

Vibrational Frequencies calculated at B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-115.811700
Energy at 298.15K	-115.813334
HF Energy	-115.691795
Nuclear repulsion energy	57.886033

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3170	0.04
2	A'	3108	2950	65.23
3	A'	1673	1588	0.24
4	A'	1265	1201	9.99
5	A'	1038	985	15.94
6	A'	944	896	5.09
7	A'	603	573	60.20
8	A"	3298	3131	0.05
9	A"	1071	1017	25.48
10	A"	1006	955	4.98
11	A"	870	826	0.11
12	A"	777	738	19.89

Unscaled Zero Point Vibrational Energy (zpe) 9496.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 9013.8 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 B2PLYP/6-31G*

A	B	C
1.05850	0.88782	0.49740

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.890	0.000
H2	0.748	1.649	0.000
C3	-0.037	-0.418	0.658
C4	-0.037	-0.418	-0.658
H5	-0.039	-0.982	1.578
H6	-0.039	-0.982	-1.578

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0924	1.4643	1.4643	2.4481	2.4481
H2	1.0924		2.3073	2.3073	3.1673	3.1673
C3	1.4643	2.3073		1.3165	1.0785	2.3058
C4	1.4643	2.3073	1.3165		2.3058	1.0785
H5	2.4481	3.1673	1.0785	2.3058		3.1551
H6	2.4481	3.1673	2.3058	1.0785	3.1551

picture of cyclopropenyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.288	C1	C3	H5	148.242
C1	C4	C3	63.288	C1	C4	H6	148.242
H2	C1	C3	128.368	H2	C1	C4	128.368
C3	C1	C4	53.425	C3	C4	H6	148.470
C4	C3	H5	148.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.224
2	H	0.137
3	C	-0.127
4	C	-0.127
5	H	0.170
6	H	0.170

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

	x	y	z	Total
	0.632	-1.297	0.000	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.782	1.152	0.000
y	1.152	-18.085	0.000
z	0.000	0.000	-15.546

Traceless
	x	y	z
x	-1.967	1.152	0.000
y	1.152	-0.921	0.000
z	0.000	0.000	2.888

Polar
3z²-r²	5.775
x²-y²	-0.697
xy	1.152
xz	0.000
yz	0.000

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

	x	y	z
x	2.160	0.349	0.000
y	0.349	4.538	0.000
z	0.000	0.000	4.590

<r²> (average value of r²) Å²

<r²>	33.175
(<r²>)^1/2	5.760

	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 C3H3 (cyclopropenyl radical)

using model chemistry: B2PLYP/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

All results from a given calculation for C₃H₃ (cyclopropenyl radical)