CCCBDB calculation results Page

using model chemistry: ROHF/aug-cc-pVTZ

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/aug-cc-pVTZ

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/aug-cc-pVTZ

	hartrees
Energy at 0K	-115.232535
Energy at 298.15K	-115.234359
HF Energy	-115.232535
Nuclear repulsion energy	58.661842

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3454	1.22
2	A'	3213	3213	60.50
3	A'	1783	1783	3.54
4	A'	1300	1300	9.55
5	A'	1100	1100	9.51
6	A'	1008	1008	3.33
7	A'	705	705	87.60
8	A"	3406	3406	2.56
9	A"	1181	1181	24.46
10	A"	1094	1094	7.58
11	A"	1004	1004	0.10
12	A"	895	895	31.29

Unscaled Zero Point Vibrational Energy (zpe) 10070.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10070.9 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/aug-cc-pVTZ

A	B	C
1.09887	0.90256	0.50980

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.881	0.000
H2	0.724	1.648	0.000
C3	-0.036	-0.417	0.645
C4	-0.036	-0.417	-0.645
H5	-0.042	-0.969	1.556
H6	-0.042	-0.969	-1.556

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0793	1.4492	1.4492	2.4176	2.4176
H2	1.0793		2.2926	2.2926	3.1395	3.1395
C3	1.4492	2.2926		1.2900	1.0655	2.2694
C4	1.4492	2.2926	1.2900		2.2694	1.0655
H5	2.4176	3.1395	1.0655	2.2694		3.1123
H6	2.4176	3.1395	2.2694	1.0655	3.1123

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	63.573	C1	C3	H5	147.653
C1	C4	C3	63.573	C1	C4	H6	147.653
H2	C1	C3	129.518	H2	C1	C4	129.518
C3	C1	C4	52.855	C3	C4	H6	148.771
C4	C3	H5	148.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.644
2	H	0.438
3	C	-0.407
4	C	-0.407
5	H	0.510
6	H	0.510

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

	x	y	z	Total
	0.610	-1.209	0.000	1.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.649	1.306	0.000
y	1.306	-18.531	0.000
z	0.000	0.000	-15.630

Traceless
	x	y	z
x	-2.568	1.306	0.000
y	1.306	-0.892	0.000
z	0.000	0.000	3.460

Polar
3z²-r²	6.920
x²-y²	-1.118
xy	1.306
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>	32.924
(<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/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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