CCCBDB calculation results Page

using model chemistry: ROHF/6-311G**

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 ROHF/6-311G**

Rotational Constants (cm^-1) from geometry optimized at ROHF/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at ROHF/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/6-311G**

	hartrees
Energy at 0K	-115.217483
Energy at 298.15K	-115.219305
HF Energy	-115.217483
Nuclear repulsion energy	58.476479

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 ROHF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3155	0.59
2	A'	3207	2927	70.85
3	A'	1790	1633	1.60
4	A'	1307	1192	9.26
5	A'	1111	1014	11.26
6	A'	1006	918	4.22
7	A'	710	648	90.67
8	A"	3409	3111	2.10
9	A"	1175	1072	24.10
10	A"	1089	993	8.39
11	A"	1002	914	0.06
12	A"	894	816	33.12

Unscaled Zero Point Vibrational Energy (zpe) 10077.2 cm^-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 9196.4 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 ROHF/6-311G**

A	B	C
1.09322	0.89531	0.50671

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

Geometric Data calculated at ROHF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.886	0.000
H2	0.734	1.647	0.000
C3	-0.036	-0.418	0.646
C4	-0.036	-0.418	-0.646
H5	-0.040	-0.972	1.559
H6	-0.040	-0.972	-1.559

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0825	1.4554	1.4554	2.4254	2.4254
H2	1.0825		2.2966	2.2966	3.1443	3.1443
C3	1.4554	2.2966		1.2928	1.0677	2.2742
C4	1.4554	2.2966	1.2928		2.2742	1.0677
H5	2.4254	3.1443	1.0677	2.2742		3.1188
H6	2.4254	3.1443	2.2742	1.0677	3.1188

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	63.631	C1	C3	H5	147.602
C1	C4	C3	63.631	C1	C4	H6	147.602
H2	C1	C3	129.034	H2	C1	C4	129.034
C3	C1	C4	52.738	C3	C4	H6	148.766
C4	C3	H5	148.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	H	0.105
3	C	-0.108
4	C	-0.108
5	H	0.112
6	H	0.112

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

	x	y	z	Total
	0.606	-1.180	0.000	1.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.412	1.177	0.000
y	1.177	-18.286	0.000
z	0.000	0.000	-15.670

Traceless
	x	y	z
x	-2.434	1.177	0.000
y	1.177	-0.745	0.000
z	0.000	0.000	3.179

Polar
3z²-r²	6.357
x²-y²	-1.126
xy	1.177
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	32.961
(<r²>)^1/2	5.741

	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: ROHF/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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