CCCBDB calculation results Page

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

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

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-115.242092
Energy at 298.15K	-115.243600
HF Energy	-115.242092
Nuclear repulsion energy	56.982884

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3223	0.02
2	A'	2999	2982	49.28
3	A'	1573	1564	0.49
4	A'	1142	1136	15.97
5	A'	967	962	11.69
6	A'	902	897	4.75
7	A'	625	621	81.70
8	A"	3193	3176	0.26
9	A"	1025	1020	21.01
10	A"	956	951	15.45
11	A"	866	861	0.23
12	A"	577	574	20.33

Unscaled Zero Point Vibrational Energy (zpe) 9033.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 8983.4 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/3-21G

A	B	C
1.04074	0.84531	0.48097

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.916	0.000
H2	0.771	1.659	0.000
C3	-0.038	-0.429	0.665
C4	-0.038	-0.429	-0.665
H5	-0.040	-1.002	1.581
H6	-0.040	-1.002	-1.581

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0979	1.5013	1.5013	2.4861	2.4861
H2	1.0979		2.3361	2.3361	3.1997	3.1997
C3	1.5013	2.3361		1.3301	1.0802	2.3178
C4	1.5013	2.3361	1.3301		2.3178	1.0802
H5	2.4861	3.1997	1.0802	2.3178		3.1617
H6	2.4861	3.1997	2.3178	1.0802	3.1617

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	63.705	C1	C3	H5	148.319
C1	C4	C3	63.705	C1	C4	H6	148.319
H2	C1	C3	127.313	H2	C1	C4	127.313
C3	C1	C4	52.590	C3	C4	H6	147.976
C4	C3	H5	147.976

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.142
2	H	0.158
3	C	-0.178
4	C	-0.178
5	H	0.170
6	H	0.170

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

	x	y	z	Total
	0.723	-1.314	0.000	1.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.234	1.269	0.000
y	1.269	-18.046	0.000
z	0.000	0.000	-15.845

Traceless
	x	y	z
x	-2.288	1.269	0.000
y	1.269	-0.507	0.000
z	0.000	0.000	2.795

Polar
3z²-r²	5.590
x²-y²	-1.187
xy	1.269
xz	0.000
yz	0.000

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

	x	y	z
x	1.863	0.346	0.000
y	0.346	4.392	0.000
z	0.000	0.000	4.462

<r²> (average value of r²) Å²

<r²>	34.003
(<r²>)^1/2	5.831

	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/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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