CCCBDB calculation results Page

using model chemistry: BLYP/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-114.437048
Energy at 298.15K	-114.438521
HF Energy	-114.437048
Nuclear repulsion energy	56.435574

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3166	7.93
2	A'	3171	2934	8.69
3	A'	1690	1564	2.73
4	A'	1308	1210	16.84
5	A'	1058	979	11.24
6	A'	951	879	0.19
7	A'	626	579	35.81
8	A"	3353	3103	37.24
9	A"	1112	1029	23.13
10	A"	1024	947	0.66
11	A"	872	806	0.00
12	A"	739	684	6.20

Unscaled Zero Point Vibrational Energy (zpe) 9662.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 8939.6 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 BLYP/STO-3G

A	B	C
1.01716	0.83282	0.47371

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	0.925	0.000
H2	0.812	1.648	0.000
C3	-0.042	-0.429	0.671
C4	-0.042	-0.429	-0.671
H5	-0.030	-1.026	1.598
H6	-0.030	-1.026	-1.598

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1191	1.5107	1.5107	2.5217	2.5217
H2	1.1191		2.3434	2.3434	3.2268	3.2268
C3	1.5107	2.3434		1.3425	1.1025	2.3463
C4	1.5107	2.3434	1.3425		2.3463	1.1025
H5	2.5217	3.2268	1.1025	2.3463		3.1954
H6	2.5217	3.2268	2.3463	1.1025	3.1954

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	63.619	C1	C3	H5	149.200
C1	C4	C3	63.619	C1	C4	H6	149.200
H2	C1	C3	125.362	H2	C1	C4	125.362
C3	C1	C4	52.761	C3	C4	H6	147.170
C4	C3	H5	147.170

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	H	0.059
3	C	-0.089
4	C	-0.089
5	H	0.101
6	H	0.101

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

	x	y	z	Total
	0.500	-1.029	0.000	1.144
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.040	0.759	0.000
y	0.759	-16.744	0.000
z	0.000	0.000	-15.117

Traceless
	x	y	z
x	-1.109	0.759	0.000
y	0.759	-0.665	0.000
z	0.000	0.000	1.774

Polar
3z²-r²	3.549
x²-y²	-0.296
xy	0.759
xz	0.000
yz	0.000

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

	x	y	z
x	0.938	0.250	0.000
y	0.250	2.565	0.000
z	0.000	0.000	2.792

<r²> (average value of r²) Å²

<r²>	33.543
(<r²>)^1/2	5.792

	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/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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