CCCBDB calculation results Page

using model chemistry: ROHF/TZVP

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/TZVP

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

Geometric Data calculated at ROHF/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/TZVP

	hartrees
Energy at 0K	-115.227060
Energy at 298.15K	-115.228882
HF Energy	-115.227060
Nuclear repulsion energy	58.651546

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3464	1.23
2	A'	3220	3220	59.92
3	A'	1794	1794	2.76
4	A'	1303	1303	10.79
5	A'	1106	1106	8.64
6	A'	1011	1011	4.02
7	A'	706	706	100.02
8	A"	3418	3418	3.60
9	A"	1183	1183	22.12
10	A"	1095	1095	10.22
11	A"	991	991	0.03
12	A"	896	896	34.60

Unscaled Zero Point Vibrational Energy (zpe) 10093.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10093.4 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/TZVP

A	B	C
1.09924	0.90172	0.50964

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

Geometric Data calculated at ROHF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.882	0.000
H2	0.725	1.649	0.000
C3	-0.035	-0.417	0.645
C4	-0.035	-0.417	-0.645
H5	-0.044	-0.969	1.557
H6	-0.044	-0.969	-1.557

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0805	1.4495	1.4495	2.4186	2.4186
H2	1.0805		2.2938	2.2938	3.1417	3.1417
C3	1.4495	2.2938		1.2892	1.0667	2.2700
C4	1.4495	2.2938	1.2892		2.2700	1.0667
H5	2.4186	3.1417	1.0667	2.2700		3.1143
H6	2.4186	3.1417	2.2700	1.0667	3.1143

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	63.598	C1	C3	H5	147.582
C1	C4	C3	63.598	C1	C4	H6	147.582
H2	C1	C3	129.507	H2	C1	C4	129.507
C3	C1	C4	52.805	C3	C4	H6	148.815
C4	C3	H5	148.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	H	0.091
3	C	-0.113
4	C	-0.113
5	H	0.152
6	H	0.152

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

	x	y	z	Total
	0.630	-1.192	0.000	1.348
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.538	1.296	0.000
y	1.296	-18.454	0.000
z	0.000	0.000	-15.749

Traceless
	x	y	z
x	-2.436	1.296	0.000
y	1.296	-0.810	0.000
z	0.000	0.000	3.247

Polar
3z²-r²	6.494
x²-y²	-1.084
xy	1.296
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>	32.921
(<r²>)^1/2	5.738

	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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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