CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-115.906915
Energy at 298.15K	-115.908517
HF Energy	-115.906915
Nuclear repulsion energy	57.945287

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3175	0.08
2	A'	3082	2949	67.41
3	A'	1692	1619	0.25
4	A'	1269	1214	10.65
5	A'	1016	972	17.85
6	A'	928	887	5.97
7	A'	607	581	63.76
8	A"	3273	3131	0.20
9	A"	1045	999	25.52
10	A"	992	949	3.32
11	A"	874	836	0.19
12	A"	723	692	30.79

Unscaled Zero Point Vibrational Energy (zpe) 9408.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9001.4 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 B3PW91/6-31G*

A	B	C
1.06104	0.88985	0.49856

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.888	0.000
H2	0.748	1.651	0.000
C3	-0.037	-0.418	0.657
C4	-0.037	-0.418	-0.657
H5	-0.040	-0.983	1.578
H6	-0.040	-0.983	-1.578

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0948	1.4616	1.4616	2.4475	2.4475
H2	1.0948		2.3081	2.3081	3.1699	3.1699
C3	1.4616	2.3081		1.3139	1.0808	2.3055
C4	1.4616	2.3081	1.3139		2.3055	1.0808
H5	2.4475	3.1699	1.0808	2.3055		3.1565
H6	2.4475	3.1699	2.3055	1.0808	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	63.290	C1	C3	H5	148.233
C1	C4	C3	63.290	C1	C4	H6	148.233
H2	C1	C3	128.504	H2	C1	C4	128.504
C3	C1	C4	53.420	C3	C4	H6	148.476
C4	C3	H5	148.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	H	0.151
3	C	-0.137
4	C	-0.137
5	H	0.181
6	H	0.181

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

	x	y	z	Total
	0.645	-1.311	0.000	1.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.691	1.198	0.000
y	1.198	-17.879	0.000
z	0.000	0.000	-15.315

Traceless
	x	y	z
x	-2.094	1.198	0.000
y	1.198	-0.876	0.000
z	0.000	0.000	2.970

Polar
3z²-r²	5.941
x²-y²	-0.812
xy	1.198
xz	0.000
yz	0.000

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

	x	y	z
x	2.200	0.346	0.000
y	0.346	4.589	0.000
z	0.000	0.000	4.713

<r²> (average value of r²) Å²

<r²>	33.031
(<r²>)^1/2	5.747

	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: B3PW91/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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