CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-115.235472
Energy at 298.15K	-115.237130
HF Energy	-115.235472
Nuclear repulsion energy	57.680073

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3226	0.89
2	A'	3141	3005	37.11
3	A'	1649	1578	0.57
4	A'	1210	1157	15.58
5	A'	998	955	14.57
6	A'	942	901	6.03
7	A'	680	650	102.14
8	A"	3322	3178	3.99
9	A"	1079	1033	17.36
10	A"	1015	971	16.94
11	A"	927	887	0.51
12	A"	693	663	28.60

Unscaled Zero Point Vibrational Energy (zpe) 9514.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9102.5 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 B1B95/3-21G

A	B	C
1.06282	0.86983	0.49282

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.902	0.000
H2	0.752	1.648	0.000
C3	-0.037	-0.423	0.658
C4	-0.037	-0.423	-0.658
H5	-0.043	-0.989	1.567
H6	-0.043	-0.989	-1.567

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0864	1.4797	1.4797	2.4553	2.4553
H2	1.0864		2.3126	2.3126	3.1685	3.1685
C3	1.4797	2.3126		1.3164	1.0699	2.2954
C4	1.4797	2.3126	1.3164		2.2954	1.0699
H5	2.4553	3.1685	1.0699	2.2954		3.1331
H6	2.4553	3.1685	2.2954	1.0699	3.1331

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	63.588	C1	C3	H5	148.307
C1	C4	C3	63.588	C1	C4	H6	148.307
H2	C1	C3	127.974	H2	C1	C4	127.974
C3	C1	C4	52.823	C3	C4	H6	148.102
C4	C3	H5	148.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	H	0.190
3	C	-0.232
4	C	-0.232
5	H	0.218
6	H	0.218

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

	x	y	z	Total
	0.755	-1.305	0.000	1.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.302	1.347	0.000
y	1.347	-17.880	0.000
z	0.000	0.000	-15.630

Traceless
	x	y	z
x	-2.547	1.347	0.000
y	1.347	-0.414	0.000
z	0.000	0.000	2.961

Polar
3z²-r²	5.921
x²-y²	-1.422
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	1.808	0.313	0.000
y	0.313	4.247	0.000
z	0.000	0.000	4.376

<r²> (average value of r²) Å²

<r²>	33.399
(<r²>)^1/2	5.779

	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: B1B95/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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