CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVTZ

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-pVTZ

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

Geometric Data calculated at BLYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-115.944144
Energy at 298.15K	-115.945651
HF Energy	-115.944144
Nuclear repulsion energy	57.734941

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3188	0.06
2	A'	2967	2959	63.07
3	A'	1606	1601	0.31
4	A'	1190	1187	7.90
5	A'	953	950	20.81
6	A'	889	887	4.67
7	A'	581	579	58.50
8	A"	3154	3144	0.14
9	A"	997	994	24.83
10	A"	944	941	7.29
11	A"	844	842	0.01
12	A"	626	624	30.80

Unscaled Zero Point Vibrational Energy (zpe) 8974.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 8947.3 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-pVTZ

A	B	C
1.05734	0.88004	0.49441

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.893	0.000
H2	0.742	1.664	0.000
C3	-0.037	-0.420	0.659
C4	-0.037	-0.420	-0.659
H5	-0.040	-0.990	1.578
H6	-0.040	-0.990	-1.578

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0958	1.4689	1.4689	2.4566	2.4566
H2	1.0958		2.3200	2.3200	3.1849	3.1849
C3	1.4689	2.3200		1.3178	1.0817	2.3088
C4	1.4689	2.3200	1.3178		2.3088	1.0817
H5	2.4566	3.1849	1.0817	2.3088		3.1570
H6	2.4566	3.1849	2.3088	1.0817	3.1570

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	63.348	C1	C3	H5	148.425
C1	C4	C3	63.348	C1	C4	H6	148.425
H2	C1	C3	128.954	H2	C1	C4	128.954
C3	C1	C4	53.304	C3	C4	H6	148.227
C4	C3	H5	148.227

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.197
2	H	0.098
3	C	-0.063
4	C	-0.063
5	H	0.113
6	H	0.113

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

	x	y	z	Total
	0.618	-1.372	0.000	1.505
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.381	1.255	0.000
y	1.255	-18.727	0.000
z	0.000	0.000	-15.975

Traceless
	x	y	z
x	-2.029	1.255	0.000
y	1.255	-1.049	0.000
z	0.000	0.000	3.078

Polar
3z²-r²	6.157
x²-y²	-0.654
xy	1.255
xz	0.000
yz	0.000

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

	x	y	z
x	3.257	0.287	0.000
y	0.287	5.471	0.000
z	0.000	0.000	5.321

<r²> (average value of r²) Å²

<r²>	33.657
(<r²>)^1/2	5.801

	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-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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