CCCBDB calculation results Page

using model chemistry: HF/CEP-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 HF/CEP-31G

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

Geometric Data calculated at HF/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-17.981145
Energy at 298.15K	-17.983003
HF Energy	-17.981145
Nuclear repulsion energy	29.327795

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3178	0.11
2	A'	3324	2996	61.57
3	A'	1749	1576	3.63
4	A'	1269	1144	6.94
5	A'	1044	941	15.35
6	A'	1003	904	2.64
7	A'	742	669	163.17
8	A"	3495	3150	34.31
9	A"	1479	1333	332.19
10	A"	1087	980	22.33
11	A"	1056	952	1.23
12	A"	968	872	0.05

Unscaled Zero Point Vibrational Energy (zpe) 10370.5 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 9348.0 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 HF/CEP-31G

A	B	C
1.04074	0.84144	0.47788

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.034	0.917	0.000
H2	0.727	1.689	0.000
C3	-0.034	-0.434	0.668
C4	-0.034	-0.434	-0.668
H5	-0.053	-0.994	1.578
H6	-0.053	-0.994	-1.578

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0839	1.5066	1.5066	2.4782	2.4782
H2	1.0839		2.3514	2.3514	3.2084	3.2084
C3	1.5066	2.3514		1.3354	1.0692	2.3148
C4	1.5066	2.3514	1.3354		2.3148	1.0692
H5	2.4782	3.2084	1.0692	2.3148		3.1565
H6	2.4782	3.2084	2.3148	1.0692	3.1565

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	63.693	C1	C3	H5	147.889
C1	C4	C3	63.693	C1	C4	H6	147.889
H2	C1	C3	129.666	H2	C1	C4	129.666
C3	C1	C4	52.614	C3	C4	H6	148.390
C4	C3	H5	148.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.331
2	H	0.148
3	C	-0.200
4	C	-0.200
5	H	0.292
6	H	0.292

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

	x	y	z	Total
	0.804	-1.042	0.000	1.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.790	1.586	0.000
y	1.586	-18.354	0.000
z	0.000	0.000	-16.050

Traceless
	x	y	z
x	-2.588	1.586	0.000
y	1.586	-0.434	0.000
z	0.000	0.000	3.022

Polar
3z²-r²	6.044
x²-y²	-1.436
xy	1.586
xz	0.000
yz	0.000

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

	x	y	z
x	2.055	0.071	0.000
y	0.071	4.844	0.000
z	0.000	0.000	3.724

<r²> (average value of r²) Å²

<r²>	30.073
(<r²>)^1/2	5.484

	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: HF/CEP-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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