CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-115.937413
Energy at 298.15K	-115.939001
HF Energy	-115.937413
Nuclear repulsion energy	57.864245

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3182	0.43
2	A'	3096	2967	53.37
3	A'	1683	1613	0.90
4	A'	1258	1205	6.94
5	A'	972	931	20.93
6	A'	916	877	4.38
7	A'	591	566	70.98
8	A"	3273	3137	3.61
9	A"	1036	992	22.53
10	A"	974	933	3.58
11	A"	852	817	0.62
12	A"	712	682	42.17

Unscaled Zero Point Vibrational Energy (zpe) 9341.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8951.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
1.05749	0.88873	0.49674

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.887	0.000
H2	0.733	1.668	0.000
C3	-0.036	-0.418	0.659
C4	-0.036	-0.418	-0.659
H5	-0.044	-0.986	1.581
H6	-0.044	-0.986	-1.581

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0965	1.4615	1.4615	2.4508	2.4508
H2	1.0965		2.3190	2.3190	3.1857	3.1857
C3	1.4615	2.3190		1.3175	1.0833	2.3109
C4	1.4615	2.3190	1.3175		2.3109	1.0833
H5	2.4508	3.1857	1.0833	2.3109		3.1626
H6	2.4508	3.1857	2.3109	1.0833	3.1626

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	63.209	C1	C3	H5	148.398
C1	C4	C3	63.209	C1	C4	H6	148.398
H2	C1	C3	129.522	H2	C1	C4	129.522
C3	C1	C4	53.583	C3	C4	H6	148.388
C4	C3	H5	148.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.004
2	H	-0.432
3	C	0.533
4	C	0.533
5	H	-0.319
6	H	-0.319

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

	x	y	z	Total
	0.643	-1.333	0.000	1.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.519	1.415	0.000
y	1.415	-18.597	0.000
z	0.000	0.000	-15.610

Traceless
	x	y	z
x	-2.415	1.415	0.000
y	1.415	-1.032	0.000
z	0.000	0.000	3.447

Polar
3z²-r²	6.895
x²-y²	-0.922
xy	1.415
xz	0.000
yz	0.000

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

	x	y	z
x	4.056	0.031	0.000
y	0.031	5.891	0.000
z	0.000	0.000	5.532

<r²> (average value of r²) Å²

<r²>	33.498
(<r²>)^1/2	5.788

	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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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