CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-115.944948
Energy at 298.15K	-115.946559
HF Energy	-115.944948
Nuclear repulsion energy	58.105833

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3162	0.03
2	A'	3080	2939	67.86
3	A'	1688	1611	0.29
4	A'	1263	1206	8.94
5	A'	1007	961	20.94
6	A'	920	878	7.80
7	A'	611	583	75.26
8	A"	3264	3115	0.31
9	A"	1040	992	26.74
10	A"	987	942	4.28
11	A"	880	840	0.29
12	A"	722	689	39.13

Unscaled Zero Point Vibrational Energy (zpe) 9386.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 8958.4 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 mPW1PW91/6-311G*

A	B	C
1.06870	0.89335	0.50121

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.886	0.000
H2	0.745	1.648	0.000
C3	-0.037	-0.417	0.655
C4	-0.037	-0.417	-0.655
H5	-0.041	-0.981	1.573
H6	-0.041	-0.981	-1.573

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0914	1.4582	1.4582	2.4415	2.4415
H2	1.0914		2.3028	2.3028	3.1629	3.1629
C3	1.4582	2.3028		1.3092	1.0778	2.2977
C4	1.4582	2.3028	1.3092		2.2977	1.0778
H5	2.4415	3.1629	1.0778	2.2977		3.1454
H6	2.4415	3.1629	2.2977	1.0778	3.1454

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	63.328	C1	C3	H5	148.255
C1	C4	C3	63.328	C1	C4	H6	148.255
H2	C1	C3	128.583	H2	C1	C4	128.583
C3	C1	C4	53.345	C3	C4	H6	148.416
C4	C3	H5	148.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	H	0.205
3	C	-0.185
4	C	-0.185
5	H	0.211
6	H	0.211

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

	x	y	z	Total
	0.685	-1.338	0.000	1.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.191	1.327	0.000
y	1.327	-18.203	0.000
z	0.000	0.000	-15.476

Traceless
	x	y	z
x	-2.351	1.327	0.000
y	1.327	-0.870	0.000
z	0.000	0.000	3.220

Polar
3z²-r²	6.441
x²-y²	-0.987
xy	1.327
xz	0.000
yz	0.000

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

	x	y	z
x	2.631	0.283	0.000
y	0.283	4.886	0.000
z	0.000	0.000	4.902

<r²> (average value of r²) Å²

<r²>	33.117
(<r²>)^1/2	5.755

	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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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