CCCBDB calculation results Page

using model chemistry: PBEPBE/TZVP

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/TZVP

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

Geometric Data calculated at PBEPBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-115.835632
Energy at 298.15K	-115.837154
HF Energy	-115.835632
Nuclear repulsion energy	57.798567

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3181	0.07
2	A'	2999	2966	51.77
3	A'	1627	1609	0.29
4	A'	1218	1204	8.66
5	A'	945	935	20.77
6	A'	889	879	7.15
7	A'	584	578	71.10
8	A"	3173	3137	1.88
9	A"	993	982	24.98
10	A"	948	937	7.65
11	A"	844	834	0.22
12	A"	655	648	37.58

Unscaled Zero Point Vibrational Energy (zpe) 9045.8 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 8944.5 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/TZVP

A	B	C
1.05463	0.88702	0.49574

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.888	0.000
H2	0.737	1.667	0.000
C3	-0.036	-0.418	0.659
C4	-0.036	-0.418	-0.659
H5	-0.045	-0.986	1.584
H6	-0.045	-0.986	-1.584

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0981	1.4631	1.4631	2.4536	2.4536
H2	1.0981		2.3202	2.3202	3.1877	3.1877
C3	1.4631	2.3202		1.3186	1.0852	2.3143
C4	1.4631	2.3202	1.3186		2.3143	1.0852
H5	2.4536	3.1877	1.0852	2.3143		3.1687
H6	2.4536	3.1877	2.3143	1.0852	3.1687

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	63.217	C1	C3	H5	148.299
C1	C4	C3	63.217	C1	C4	H6	148.299
H2	C1	C3	129.333	H2	C1	C4	129.333
C3	C1	C4	53.567	C3	C4	H6	148.477
C4	C3	H5	148.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.227
2	H	0.122
3	C	-0.091
4	C	-0.091
5	H	0.144
6	H	0.144

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

	x	y	z	Total
	0.705	-1.387	0.000	1.556
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.446	1.465	0.000
y	1.465	-18.690	0.000
z	0.000	0.000	-15.808

Traceless
	x	y	z
x	-2.198	1.465	0.000
y	1.465	-1.063	0.000
z	0.000	0.000	3.260

Polar
3z²-r²	6.521
x²-y²	-0.757
xy	1.465
xz	0.000
yz	0.000

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

	x	y	z
x	3.238	0.236	0.000
y	0.236	5.555	0.000
z	0.000	0.000	5.309

<r²> (average value of r²) Å²

<r²>	33.592
(<r²>)^1/2	5.796

	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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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