CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/cc-pVDZ

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

Geometric Data calculated at BLYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-115.902882
Energy at 298.15K	-115.904373
HF Energy	-115.902882
Nuclear repulsion energy	57.173177

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3196	0.28
2	A'	2938	2943	71.62
3	A'	1609	1611	0.24
4	A'	1193	1194	10.19
5	A'	948	949	20.81
6	A'	874	875	4.25
7	A'	585	586	45.21
8	A"	3145	3150	0.02
9	A"	979	980	27.65
10	A"	920	922	3.24
11	A"	838	839	0.07
12	A"	628	629	26.30

Unscaled Zero Point Vibrational Energy (zpe) 8923.4 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 8937.7 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 BLYP/cc-pVDZ

A	B	C
1.03551	0.86403	0.48547

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.901	0.000
H2	0.763	1.671	0.000
C3	-0.038	-0.423	0.665
C4	-0.038	-0.423	-0.665
H5	-0.036	-1.001	1.594
H6	-0.036	-1.001	-1.594

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1112	1.4822	1.4822	2.4824	2.4824
H2	1.1112		2.3389	2.3389	3.2128	3.2128
C3	1.4822	2.3389		1.3306	1.0943	2.3325
C4	1.4822	2.3389	1.3306		2.3325	1.0943
H5	2.4824	3.2128	1.0943	2.3325		3.1888
H6	2.4824	3.2128	2.3325	1.0943	3.1888

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	63.331	C1	C3	H5	148.563
C1	C4	C3	63.331	C1	C4	H6	148.563
H2	C1	C3	128.237	H2	C1	C4	128.237
C3	C1	C4	53.339	C3	C4	H6	148.106
C4	C3	H5	148.106

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.068
2	H	0.010
3	C	0.050
4	C	0.050
5	H	-0.021
6	H	-0.021

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

	x	y	z	Total
	0.598	-1.347	0.000	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.999	1.105	0.000
y	1.105	-18.428	0.000
z	0.000	0.000	-15.890

Traceless
	x	y	z
x	-1.840	1.105	0.000
y	1.105	-0.983	0.000
z	0.000	0.000	2.823

Polar
3z²-r²	5.647
x²-y²	-0.571
xy	1.105
xz	0.000
yz	0.000

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

	x	y	z
x	2.547	0.390	0.000
y	0.390	5.012	0.000
z	0.000	0.000	5.050

<r²> (average value of r²) Å²

<r²>	33.929
(<r²>)^1/2	5.825

	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: BLYP/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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