CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/TZVP

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

Geometric Data calculated at B3PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-115.946776
Energy at 298.15K	-115.948388
HF Energy	-115.946776
Nuclear repulsion energy	58.204689

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3182	0.41
2	A'	3078	2968	49.45
3	A'	1678	1619	0.43
4	A'	1252	1207	9.04
5	A'	979	944	20.15
6	A'	920	887	6.19
7	A'	617	595	77.88
8	A"	3254	3138	3.89
9	A"	1038	1001	21.77
10	A"	988	953	8.97
11	A"	886	854	0.14
12	A"	708	683	42.65

Unscaled Zero Point Vibrational Energy (zpe) 9348.5 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 9014.8 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/TZVP

A	B	C
1.07153	0.89791	0.50252

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.882	0.000
H2	0.729	1.660	0.000
C3	-0.035	-0.416	0.654
C4	-0.035	-0.416	-0.654
H5	-0.046	-0.979	1.573
H6	-0.046	-0.979	-1.573

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0904	1.4537	1.4537	2.4366	2.4366
H2	1.0904		2.3069	2.3069	3.1679	3.1679
C3	1.4537	2.3069		1.3079	1.0776	2.2970
C4	1.4537	2.3069	1.3079		2.2970	1.0776
H5	2.4366	3.1679	1.0776	2.2970		3.1463
H6	2.4366	3.1679	2.2970	1.0776	3.1463

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	63.266	C1	C3	H5	148.185
C1	C4	C3	63.266	C1	C4	H6	148.185
H2	C1	C3	129.570	H2	C1	C4	129.570
C3	C1	C4	53.468	C3	C4	H6	148.541
C4	C3	H5	148.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.224
2	H	0.122
3	C	-0.099
4	C	-0.099
5	H	0.150
6	H	0.150

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

	x	y	z	Total
	0.696	-1.361	0.000	1.529
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.278	1.449	0.000
y	1.449	-18.440	0.000
z	0.000	0.000	-15.602

Traceless
	x	y	z
x	-2.257	1.449	0.000
y	1.449	-1.000	0.000
z	0.000	0.000	3.257

Polar
3z²-r²	6.514
x²-y²	-0.838
xy	1.449
xz	0.000
yz	0.000

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

	x	y	z
x	3.162	0.204	0.000
y	0.204	5.352	0.000
z	0.000	0.000	5.166

<r²> (average value of r²) Å²

<r²>	33.158
(<r²>)^1/2	5.758

	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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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