CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-115.936926
Energy at 298.15K	-115.938537
HF Energy	-115.936926
Nuclear repulsion energy	58.051984

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3174	0.11
2	A'	3065	2952	57.70
3	A'	1673	1612	0.29
4	A'	1252	1206	8.76
5	A'	984	948	22.24
6	A'	916	882	6.22
7	A'	619	596	73.43
8	A"	3248	3128	2.15
9	A"	1032	994	24.31
10	A"	980	944	6.38
11	A"	887	854	0.14
12	A"	710	684	39.05

Unscaled Zero Point Vibrational Energy (zpe) 9330.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8986.4 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 B3PW91/6-311G**

A	B	C
1.06683	0.89179	0.50003

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.886	0.000
H2	0.739	1.656	0.000
C3	-0.036	-0.418	0.655
C4	-0.036	-0.418	-0.655
H5	-0.042	-0.981	1.574
H6	-0.042	-0.981	-1.574

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0921	1.4593	1.4593	2.4427	2.4427
H2	1.0921		2.3084	2.3084	3.1689	3.1689
C3	1.4593	2.3084		1.3108	1.0781	2.3000
C4	1.4593	2.3084	1.3108		2.3000	1.0781
H5	2.4427	3.1689	1.0781	2.3000		3.1488
H6	2.4427	3.1689	2.3000	1.0781	3.1488

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	63.313	C1	C3	H5	148.214
C1	C4	C3	63.313	C1	C4	H6	148.214
H2	C1	C3	129.006	H2	C1	C4	129.006
C3	C1	C4	53.374	C3	C4	H6	148.471
C4	C3	H5	148.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	H	0.125
3	C	-0.093
4	C	-0.093
5	H	0.116
6	H	0.116

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

	x	y	z	Total
	0.664	-1.331	0.000	1.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.122	1.299	0.000
y	1.299	-18.208	0.000
z	0.000	0.000	-15.511

Traceless
	x	y	z
x	-2.263	1.299	0.000
y	1.299	-0.891	0.000
z	0.000	0.000	3.154

Polar
3z²-r²	6.308
x²-y²	-0.914
xy	1.299
xz	0.000
yz	0.000

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

	x	y	z
x	2.686	0.291	0.000
y	0.291	4.947	0.000
z	0.000	0.000	4.968

<r²> (average value of r²) Å²

<r²>	33.159
(<r²>)^1/2	5.758

	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: B3PW91/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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