CCCBDB calculation results Page

using model chemistry: B3LYP/TZVP

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 B3LYP/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-115.994057
Energy at 298.15K	-115.995657
HF Energy	-115.994057
Nuclear repulsion energy	58.160645

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3177	0.30
2	A'	3063	2957	51.60
3	A'	1667	1609	0.48
4	A'	1236	1193	8.78
5	A'	978	944	20.29
6	A'	921	889	5.34
7	A'	613	592	76.66
8	A"	3246	3134	3.17
9	A"	1040	1004	21.10
10	A"	986	952	11.08
11	A"	885	854	0.01
12	A"	692	668	40.36

Unscaled Zero Point Vibrational Energy (zpe) 9307.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 8985.8 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 B3LYP/TZVP

A	B	C
1.07194	0.89463	0.50157

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.884	0.000
H2	0.728	1.661	0.000
C3	-0.035	-0.417	0.654
C4	-0.035	-0.417	-0.654
H5	-0.046	-0.980	1.571
H6	-0.046	-0.980	-1.571

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0896	1.4563	1.4563	2.4382	2.4382
H2	1.0896		2.3087	2.3087	3.1694	3.1694
C3	1.4563	2.3087		1.3083	1.0764	2.2957
C4	1.4563	2.3087	1.3083		2.2957	1.0764
H5	2.4382	3.1694	1.0764	2.2957		3.1428
H6	2.4382	3.1694	2.2957	1.0764	3.1428

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	63.310	C1	C3	H5	148.233
C1	C4	C3	63.310	C1	C4	H6	148.233
H2	C1	C3	129.579	H2	C1	C4	129.579
C3	C1	C4	53.380	C3	C4	H6	148.449
C4	C3	H5	148.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	H	0.118
3	C	-0.097
4	C	-0.097
5	H	0.148
6	H	0.148

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

	x	y	z	Total
	0.695	-1.376	0.000	1.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.460	1.442	0.000
y	1.442	-18.689	0.000
z	0.000	0.000	-15.846

Traceless
	x	y	z
x	-2.193	1.442	0.000
y	1.442	-1.036	0.000
z	0.000	0.000	3.229

Polar
3z²-r²	6.458
x²-y²	-0.771
xy	1.442
xz	0.000
yz	0.000

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

	x	y	z
x	3.192	0.212	0.000
y	0.212	5.420	0.000
z	0.000	0.000	5.218

<r²> (average value of r²) Å²

<r²>	33.330
(<r²>)^1/2	5.773

	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: B3LYP/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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