CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/3-21G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-115.235858
Energy at 298.15K	-115.237556
HF Energy	-115.235858
Nuclear repulsion energy	57.537399

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3215	1.42
2	A'	3087	2924	27.73
3	A'	1661	1573	0.61
4	A'	1204	1140	18.85
5	A'	1005	952	8.62
6	A'	961	910	4.53
7	A'	711	674	101.76
8	A"	3347	3170	6.00
9	A"	1101	1043	14.93
10	A"	1000	947	15.90
11	A"	955	904	2.52
12	A"	739	700	23.64

Unscaled Zero Point Vibrational Energy (zpe) 9582.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 9076.0 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 M06-2X/3-21G*

A	B	C
1.06174	0.86162	0.49009

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.907	0.000
H2	0.755	1.651	0.000
C3	-0.037	-0.426	0.658
C4	-0.037	-0.426	-0.658
H5	-0.040	-0.989	1.569
H6	-0.040	-0.989	-1.569

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0869	1.4867	1.4867	2.4614	2.4614
H2	1.0869		2.3184	2.3184	3.1726	3.1726
C3	1.4867	2.3184		1.3161	1.0711	2.2972
C4	1.4867	2.3184	1.3161		2.2972	1.0711
H5	2.4614	3.1726	1.0711	2.2972		3.1381
H6	2.4614	3.1726	2.2972	1.0711	3.1381

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	63.730	C1	C3	H5	147.997
C1	C4	C3	63.730	C1	C4	H6	147.997
H2	C1	C3	127.858	H2	C1	C4	127.858
C3	C1	C4	52.540	C3	C4	H6	148.273
C4	C3	H5	148.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.146
2	H	0.186
3	C	-0.235
4	C	-0.235
5	H	0.215
6	H	0.215

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

	x	y	z	Total
	0.725	-1.225	0.000	1.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.436	1.288	0.000
y	1.288	-18.007	0.000
z	0.000	0.000	-15.822

Traceless
	x	y	z
x	-2.522	1.288	0.000
y	1.288	-0.378	0.000
z	0.000	0.000	2.899

Polar
3z²-r²	5.798
x²-y²	-1.429
xy	1.288
xz	0.000
yz	0.000

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

	x	y	z
x	1.793	0.283	0.000
y	0.283	4.253	0.000
z	0.000	0.000	4.338

<r²> (average value of r²) Å²

<r²>	33.607
(<r²>)^1/2	5.797

	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: M06-2X/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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