CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-31G

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

Geometric Data calculated at PBEPBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-115.759589
Energy at 298.15K	-115.761113
HF Energy	-115.759589
Nuclear repulsion energy	57.098113

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3227	0.06
2	A'	3047	3005	51.97
3	A'	1614	1591	0.34
4	A'	1209	1192	12.79
5	A'	961	948	16.22
6	A'	910	897	6.06
7	A'	599	591	83.93
8	A"	3223	3178	0.41
9	A"	1022	1008	22.53
10	A"	976	962	11.46
11	A"	843	831	0.00
12	A"	631	622	27.19

Unscaled Zero Point Vibrational Energy (zpe) 9152.5 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 9026.2 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 PBEPBE/6-31G

A	B	C
1.03528	0.85880	0.48272

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.904	0.000
H2	0.738	1.685	0.000
C3	-0.036	-0.427	0.667
C4	-0.036	-0.427	-0.667
H5	-0.043	-0.996	1.590
H6	-0.043	-0.996	-1.590

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0994	1.4890	1.4890	2.4778	2.4778
H2	1.0994		2.3458	2.3458	3.2130	3.2130
C3	1.4890	2.3458		1.3348	1.0843	2.3284
C4	1.4890	2.3458	1.3348		2.3284	1.0843
H5	2.4778	3.2130	1.0843	2.3284		3.1809
H6	2.4778	3.2130	2.3284	1.0843	3.1809

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	63.371	C1	C3	H5	148.277
C1	C4	C3	63.371	C1	C4	H6	148.277
H2	C1	C3	129.384	H2	C1	C4	129.384
C3	C1	C4	53.258	C3	C4	H6	148.349
C4	C3	H5	148.349

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.174
2	H	0.127
3	C	-0.139
4	C	-0.139
5	H	0.162
6	H	0.162

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

	x	y	z	Total
	0.721	-1.297	0.000	1.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.950	1.307	0.000
y	1.307	-17.996	0.000
z	0.000	0.000	-15.656

Traceless
	x	y	z
x	-2.124	1.307	0.000
y	1.307	-0.693	0.000
z	0.000	0.000	2.817

Polar
3z²-r²	5.634
x²-y²	-0.954
xy	1.307
xz	0.000
yz	0.000

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

	x	y	z
x	2.093	0.343	0.000
y	0.343	4.643	0.000
z	0.000	0.000	4.743

<r²> (average value of r²) Å²

<r²>	33.840
(<r²>)^1/2	5.817

	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: PBEPBE/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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