CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-115.250919
Energy at 298.15K	-115.252548
HF Energy	-115.250919
Nuclear repulsion energy	57.492366

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3220	0.69
2	A'	3119	2998	39.22
3	A'	1636	1573	0.50
4	A'	1193	1147	15.89
5	A'	993	954	13.63
6	A'	936	899	6.27
7	A'	671	645	103.83
8	A"	3300	3172	3.31
9	A"	1068	1026	18.17
10	A"	1002	963	18.26
11	A"	915	880	0.45
12	A"	664	638	28.60

Unscaled Zero Point Vibrational Energy (zpe) 9422.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9057.1 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 B3PW91/3-21G

A	B	C
1.05731	0.86285	0.48955

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.906	0.000
H2	0.756	1.652	0.000
C3	-0.037	-0.425	0.660
C4	-0.037	-0.425	-0.660
H5	-0.043	-0.992	1.571
H6	-0.043	-0.992	-1.571

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0893	1.4857	1.4857	2.4634	2.4634
H2	1.0893		2.3197	2.3197	3.1775	3.1775
C3	1.4857	2.3197		1.3196	1.0728	2.3014
C4	1.4857	2.3197	1.3196		2.3014	1.0728
H5	2.4634	3.1775	1.0728	2.3014		3.1416
H6	2.4634	3.1775	2.3014	1.0728	3.1416

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	63.635	C1	C3	H5	148.239
C1	C4	C3	63.635	C1	C4	H6	148.239
H2	C1	C3	127.869	H2	C1	C4	127.869
C3	C1	C4	52.731	C3	C4	H6	148.123
C4	C3	H5	148.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	H	0.195
3	C	-0.235
4	C	-0.235
5	H	0.221
6	H	0.221

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

	x	y	z	Total
	0.748	-1.281	0.000	1.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.345	1.347	0.000
y	1.347	-17.862	0.000
z	0.000	0.000	-15.631

Traceless
	x	y	z
x	-2.599	1.347	0.000
y	1.347	-0.374	0.000
z	0.000	0.000	2.973

Polar
3z²-r²	5.945
x²-y²	-1.483
xy	1.347
xz	0.000
yz	0.000

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

	x	y	z
x	1.824	0.312	0.000
y	0.312	4.282	0.000
z	0.000	0.000	4.404

<r²> (average value of r²) Å²

<r²>	33.550
(<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: B3PW91/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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