CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVDZ

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 B3PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-115.916251
Energy at 298.15K	-115.917848
HF Energy	-115.916251
Nuclear repulsion energy	57.717574

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3187	0.14
2	A'	3061	2954	57.73
3	A'	1681	1622	0.29
4	A'	1256	1212	9.59
5	A'	980	945	22.73
6	A'	905	873	5.55
7	A'	615	593	59.13
8	A"	3254	3140	2.79
9	A"	1023	988	24.49
10	A"	965	932	3.34
11	A"	876	845	0.19
12	A"	708	684	36.82

Unscaled Zero Point Vibrational Energy (zpe) 9312.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8986.8 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 B3PW91/cc-pVDZ

A	B	C
1.05251	0.88346	0.49474

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.890	0.000
H2	0.750	1.662	0.000
C3	-0.037	-0.419	0.660
C4	-0.037	-0.419	-0.660
H5	-0.040	-0.988	1.585
H6	-0.040	-0.988	-1.585

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1023	1.4659	1.4659	2.4581	2.4581
H2	1.1023		2.3204	2.3204	3.1874	3.1874
C3	1.4659	2.3204		1.3190	1.0869	2.3159
C4	1.4659	2.3204	1.3190		2.3159	1.0869
H5	2.4581	3.1874	1.0869	2.3159		3.1706
H6	2.4581	3.1874	2.3159	1.0869	3.1706

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	63.264	C1	C3	H5	148.325
C1	C4	C3	63.264	C1	C4	H6	148.325
H2	C1	C3	128.688	H2	C1	C4	128.688
C3	C1	C4	53.472	C3	C4	H6	148.411
C4	C3	H5	148.411

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	H	0.049
3	C	-0.001
4	C	-0.001
5	H	0.027
6	H	0.027

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

	x	y	z	Total
	0.624	-1.324	0.000	1.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.974	1.190	0.000
y	1.190	-18.125	0.000
z	0.000	0.000	-15.494

Traceless
	x	y	z
x	-2.165	1.190	0.000
y	1.190	-0.891	0.000
z	0.000	0.000	3.056

Polar
3z²-r²	6.112
x²-y²	-0.850
xy	1.190
xz	0.000
yz	0.000

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

	x	y	z
x	2.497	0.334	0.000
y	0.334	4.839	0.000
z	0.000	0.000	4.922

<r²> (average value of r²) Å²

<r²>	33.363
(<r²>)^1/2	5.776

	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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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