CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-115.904623
Energy at 298.15K	-115.906244
HF Energy	-115.904623
Nuclear repulsion energy	57.891496

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3194	0.19
2	A'	3070	2951	56.53
3	A'	1697	1631	0.29
4	A'	1276	1226	9.25
5	A'	983	945	22.88
6	A'	906	871	5.60
7	A'	621	597	56.48
8	A"	3274	3147	3.06
9	A"	1034	993	22.63
10	A"	970	933	2.37
11	A"	885	850	0.23
12	A"	740	711	36.41

Unscaled Zero Point Vibrational Energy (zpe) 9388.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9024.1 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 B1B95/cc-pVDZ

A	B	C
1.05694	0.89043	0.49795

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.887	0.000
H2	0.751	1.654	0.000
C3	-0.037	-0.417	0.658
C4	-0.037	-0.417	-0.658
H5	-0.039	-0.985	1.581
H6	-0.039	-0.985	-1.581

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0999	1.4605	1.4605	2.4508	2.4508
H2	1.0999		2.3115	2.3115	3.1767	3.1767
C3	1.4605	2.3115		1.3162	1.0843	2.3106
C4	1.4605	2.3115	1.3162		2.3106	1.0843
H5	2.4508	3.1767	1.0843	2.3106		3.1629
H6	2.4508	3.1767	2.3106	1.0843	3.1629

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	63.217	C1	C3	H5	148.401
C1	C4	C3	63.217	C1	C4	H6	148.401
H2	C1	C3	128.507	H2	C1	C4	128.507
C3	C1	C4	53.566	C3	C4	H6	148.382
C4	C3	H5	148.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	H	0.037
3	C	0.012
4	C	0.012
5	H	0.015
6	H	0.015

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

	x	y	z	Total
	0.626	-1.353	0.000	1.491
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.938	1.184	0.000
y	1.184	-18.167	0.000
z	0.000	0.000	-15.496

Traceless
	x	y	z
x	-2.107	1.184	0.000
y	1.184	-0.950	0.000
z	0.000	0.000	3.056

Polar
3z²-r²	6.113
x²-y²	-0.771
xy	1.184
xz	0.000
yz	0.000

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

	x	y	z
x	2.489	0.338	0.000
y	0.338	4.803	0.000
z	0.000	0.000	4.884

<r²> (average value of r²) Å²

<r²>	33.226
(<r²>)^1/2	5.764

	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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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