CCCBDB calculation results Page

using model chemistry: PBE1PBE/cc-pVTZ

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 PBE1PBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-115.849519
Energy at 298.15K	-115.851148
HF Energy	-115.849519
Nuclear repulsion energy	58.258137

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3177	0.38
2	A'	3083	2963	51.82
3	A'	1685	1619	0.35
4	A'	1263	1213	7.71
5	A'	983	945	22.31
6	A'	919	884	5.30
7	A'	623	598	67.38
8	A"	3259	3132	3.38
9	A"	1042	1001	22.38
10	A"	989	950	5.25
11	A"	894	859	0.23
12	A"	723	695	40.75

Unscaled Zero Point Vibrational Energy (zpe) 9383.5 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9017.6 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 PBE1PBE/cc-pVTZ

A	B	C
1.07324	0.89964	0.50360

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.882	0.000
H2	0.732	1.655	0.000
C3	-0.036	-0.416	0.653
C4	-0.036	-0.416	-0.653
H5	-0.042	-0.979	1.571
H6	-0.042	-0.979	-1.571

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0897	1.4524	1.4524	2.4349	2.4349
H2	1.0897		2.3028	2.3028	3.1626	3.1626
C3	1.4524	2.3028		1.3068	1.0766	2.2946
C4	1.4524	2.3028	1.3068		2.2946	1.0766
H5	2.4349	3.1626	1.0766	2.2946		3.1419
H6	2.4349	3.1626	2.2946	1.0766	3.1419

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	63.263	C1	C3	H5	148.276
C1	C4	C3	63.263	C1	C4	H6	148.276
H2	C1	C3	129.328	H2	C1	C4	129.328
C3	C1	C4	53.473	C3	C4	H6	148.458
C4	C3	H5	148.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	H	0.113
3	C	-0.090
4	C	-0.090
5	H	0.135
6	H	0.135

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

	x	y	z	Total
	0.624	-1.335	0.000	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.223	1.297	0.000
y	1.297	-18.335	0.000
z	0.000	0.000	-15.538

Traceless
	x	y	z
x	-2.286	1.297	0.000
y	1.297	-0.955	0.000
z	0.000	0.000	3.241

Polar
3z²-r²	6.481
x²-y²	-0.887
xy	1.297
xz	0.000
yz	0.000

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

	x	y	z
x	3.178	0.244	0.000
y	0.244	5.231	0.000
z	0.000	0.000	5.157

<r²> (average value of r²) Å²

<r²>	33.066
(<r²>)^1/2	5.750

	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: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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