CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31+G**

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 B2PLYP/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-115.830254
Energy at 298.15K	-115.831875
HF Energy	-115.703685
Nuclear repulsion energy	57.879108

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3181	0.29
2	A'	3120	2972	48.98
3	A'	1658	1579	0.98
4	A'	1249	1190	9.03
5	A'	1004	956	16.06
6	A'	937	892	6.97
7	A'	594	566	82.30
8	A"	3298	3141	1.76
9	A"	1063	1012	24.00
10	A"	997	950	9.18
11	A"	863	822	0.30
12	A"	765	729	30.42

Unscaled Zero Point Vibrational Energy (zpe) 9444.1 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 8994.6 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 B2PLYP/6-31+G**

A	B	C
1.05660	0.88937	0.49676

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.888	0.000
H2	0.733	1.660	0.000
C3	-0.036	-0.419	0.660
C4	-0.036	-0.419	-0.660
H5	-0.045	-0.981	1.578
H6	-0.045	-0.981	-1.578

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0897	1.4634	1.4634	2.4459	2.4459
H2	1.0897		2.3122	2.3122	3.1733	3.1733
C3	1.4634	2.3122		1.3196	1.0769	2.3074
C4	1.4634	2.3122	1.3196		2.3074	1.0769
H5	2.4459	3.1733	1.0769	2.3074		3.1560
H6	2.4459	3.1733	2.3074	1.0769	3.1560

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	63.199	C1	C3	H5	148.294
C1	C4	C3	63.199	C1	C4	H6	148.294
H2	C1	C3	129.232	H2	C1	C4	129.232
C3	C1	C4	53.601	C3	C4	H6	148.500
C4	C3	H5	148.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	H	0.129
3	C	-0.095
4	C	-0.095
5	H	0.155
6	H	0.155

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

	x	y	z	Total
	0.723	-1.352	0.000	1.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.771	1.554	0.000
y	1.554	-18.946	0.000
z	0.000	0.000	-15.946

Traceless
	x	y	z
x	-2.325	1.554	0.000
y	1.554	-1.087	0.000
z	0.000	0.000	3.412

Polar
3z²-r²	6.825
x²-y²	-0.825
xy	1.554
xz	0.000
yz	0.000

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

	x	y	z
x	3.445	-0.040	0.000
y	-0.040	5.515	0.000
z	0.000	0.000	5.096

<r²> (average value of r²) Å²

<r²>	33.659
(<r²>)^1/2	5.802

	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: B2PLYP/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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