CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/3-21G

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-115.139671
Energy at 298.15K	-115.141209
HF Energy	-115.139671
Nuclear repulsion energy	57.066977

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 PBEPBEultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3230	0.17
2	A'	3027	3000	42.33
3	A'	1585	1571	0.64
4	A'	1162	1151	16.09
5	A'	965	956	13.22
6	A'	905	897	6.82
7	A'	632	626	92.58
8	A"	3210	3181	1.24
9	A"	1021	1012	20.72
10	A"	964	955	16.81
11	A"	869	861	0.13
12	A"	611	606	22.88

Unscaled Zero Point Vibrational Energy (zpe) 9105.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9022.6 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 PBEPBEultrafine/3-21G

A	B	C
1.03965	0.85163	0.48270

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.912	0.000
H2	0.769	1.657	0.000
C3	-0.038	-0.428	0.665
C4	-0.038	-0.428	-0.665
H5	-0.041	-0.999	1.583
H6	-0.041	-0.999	-1.583

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0985	1.4960	1.4960	2.4818	2.4818
H2	1.0985		2.3326	2.3326	3.1966	3.1966
C3	1.4960	2.3326		1.3304	1.0813	2.3199
C4	1.4960	2.3326	1.3304		2.3199	1.0813
H5	2.4818	3.1966	1.0813	2.3199		3.1666
H6	2.4818	3.1966	2.3199	1.0813	3.1666

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	63.600	C1	C3	H5	148.285
C1	C4	C3	63.600	C1	C4	H6	148.285
H2	C1	C3	127.401	H2	C1	C4	127.401
C3	C1	C4	52.799	C3	C4	H6	148.114
C4	C3	H5	148.114

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.163
2	H	0.184
3	C	-0.211
4	C	-0.211
5	H	0.200
6	H	0.200

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

	x	y	z	Total
	0.752	-1.309	0.000	1.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.346	1.342	0.000
y	1.342	-17.968	0.000
z	0.000	0.000	-15.695

Traceless
	x	y	z
x	-2.514	1.342	0.000
y	1.342	-0.448	0.000
z	0.000	0.000	2.962

Polar
3z²-r²	5.924
x²-y²	-1.378
xy	1.342
xz	0.000
yz	0.000

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

	x	y	z
x	1.871	0.331	0.000
y	0.331	4.375	0.000
z	0.000	0.000	4.453

<r²> (average value of r²) Å²

<r²>	33.912
(<r²>)^1/2	5.823

	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: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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