CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-115.933247
Energy at 298.15K	-115.934859
HF Energy	-115.933247
Nuclear repulsion energy	58.043037

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3176	0.38
2	A'	3117	2966	47.78
3	A'	1692	1611	0.57
4	A'	1264	1203	9.81
5	A'	989	941	18.76
6	A'	927	882	7.35
7	A'	612	582	86.06
8	A"	3291	3132	3.91
9	A"	1044	994	23.65
10	A"	993	945	7.16
11	A"	879	837	0.43
12	A"	723	688	46.31

Unscaled Zero Point Vibrational Energy (zpe) 9433.3 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8978.6 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 mPW1PW91/6-31+G**

A	B	C
1.06330	0.89455	0.49967

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.884	0.000
H2	0.729	1.662	0.000
C3	-0.035	-0.417	0.657
C4	-0.035	-0.417	-0.657
H5	-0.046	-0.979	1.577
H6	-0.046	-0.979	-1.577

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0909	1.4577	1.4577	2.4411	2.4411
H2	1.0909		2.3108	2.3108	3.1724	3.1724
C3	1.4577	2.3108		1.3140	1.0782	2.3037
C4	1.4577	2.3108	1.3140		2.3037	1.0782
H5	2.4411	3.1724	1.0782	2.3037		3.1541
H6	2.4411	3.1724	2.3037	1.0782	3.1541

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	63.210	C1	C3	H5	148.207
C1	C4	C3	63.210	C1	C4	H6	148.207
H2	C1	C3	129.542	H2	C1	C4	129.542
C3	C1	C4	53.581	C3	C4	H6	148.575
C4	C3	H5	148.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	H	0.147
3	C	-0.112
4	C	-0.112
5	H	0.173
6	H	0.173

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

	x	y	z	Total
	0.725	-1.351	0.000	1.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.553	1.568	0.000
y	1.568	-18.606	0.000
z	0.000	0.000	-15.619

Traceless
	x	y	z
x	-2.440	1.568	0.000
y	1.568	-1.020	0.000
z	0.000	0.000	3.461

Polar
3z²-r²	6.921
x²-y²	-0.947
xy	1.568
xz	0.000
yz	0.000

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

	x	y	z
x	3.384	-0.015	0.000
y	-0.015	5.458	0.000
z	0.000	0.000	5.163

<r²> (average value of r²) Å²

<r²>	33.367
(<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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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