CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-115.958781
Energy at 298.15K	-115.960367
HF Energy	-115.958781
Nuclear repulsion energy	57.637449

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3186	0.04
2	A'	3035	2944	63.00
3	A'	1669	1619	0.27
4	A'	1240	1203	9.95
5	A'	978	948	22.11
6	A'	903	876	4.53
7	A'	613	595	52.77
8	A"	3237	3140	1.76
9	A"	1022	991	25.16
10	A"	962	933	4.11
11	A"	876	850	0.05
12	A"	692	671	32.66

Unscaled Zero Point Vibrational Energy (zpe) 9255.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 8977.3 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 B3LYP/cc-pVDZ

A	B	C
1.05160	0.87916	0.49325

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.893	0.000
H2	0.751	1.664	0.000
C3	-0.037	-0.420	0.660
C4	-0.037	-0.420	-0.660
H5	-0.039	-0.991	1.585
H6	-0.039	-0.991	-1.585

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1031	1.4693	1.4693	2.4617	2.4617
H2	1.1031		2.3239	2.3239	3.1914	3.1914
C3	1.4693	2.3239		1.3199	1.0870	2.3164
C4	1.4693	2.3239	1.3199		2.3164	1.0870
H5	2.4617	3.1914	1.0870	2.3164		3.1699
H6	2.4617	3.1914	2.3164	1.0870	3.1699

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	63.310	C1	C3	H5	148.368
C1	C4	C3	63.310	C1	C4	H6	148.368
H2	C1	C3	128.662	H2	C1	C4	128.662
C3	C1	C4	53.380	C3	C4	H6	148.322
C4	C3	H5	148.322

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	H	0.025
3	C	0.026
4	C	0.026
5	H	0.000
6	H	0.000

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

	x	y	z	Total
	0.607	-1.334	0.000	1.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.002	1.143	0.000
y	1.143	-18.296	0.000
z	0.000	0.000	-15.699

Traceless
	x	y	z
x	-2.005	1.143	0.000
y	1.143	-0.946	0.000
z	0.000	0.000	2.950

Polar
3z²-r²	5.900
x²-y²	-0.706
xy	1.143
xz	0.000
yz	0.000

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

	x	y	z
x	2.496	0.356	0.000
y	0.356	4.861	0.000
z	0.000	0.000	4.942

<r²> (average value of r²) Å²

<r²>	33.508
(<r²>)^1/2	5.789

	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: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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