CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-115.803794
Energy at 298.15K	-115.805305
HF Energy	-115.803794
Nuclear repulsion energy	57.322216

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3197	0.02
2	A'	2977	2959	61.57
3	A'	1631	1621	0.24
4	A'	1223	1216	9.76
5	A'	945	940	22.38
6	A'	874	869	5.79
7	A'	586	583	51.12
8	A"	3168	3149	0.90
9	A"	979	973	27.15
10	A"	925	920	1.98
11	A"	836	832	0.30
12	A"	660	656	30.26

Unscaled Zero Point Vibrational Energy (zpe) 9009.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 8957.0 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 PBEPBEultrafine/cc-pVDZ

A	B	C
1.03647	0.87277	0.48821

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.896	0.000
H2	0.759	1.670	0.000
C3	-0.038	-0.421	0.665
C4	-0.038	-0.421	-0.665
H5	-0.038	-0.996	1.596
H6	-0.038	-0.996	-1.596

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1106	1.4752	1.4752	2.4752	2.4752
H2	1.1106		2.3341	2.3341	3.2077	3.2077
C3	1.4752	2.3341		1.3293	1.0947	2.3329
C4	1.4752	2.3341	1.3293		2.3329	1.0947
H5	2.4752	3.2077	1.0947	2.3329		3.1928
H6	2.4752	3.2077	2.3329	1.0947	3.1928

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	63.219	C1	C3	H5	148.447
C1	C4	C3	63.219	C1	C4	H6	148.447
H2	C1	C3	128.470	H2	C1	C4	128.470
C3	C1	C4	53.561	C3	C4	H6	148.333
C4	C3	H5	148.333

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.094
2	H	0.035
3	C	0.023
4	C	0.023
5	H	0.007
6	H	0.007

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

	x	y	z	Total
	0.614	-1.340	0.000	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.019	1.163	0.000
y	1.163	-18.288	0.000
z	0.000	0.000	-15.672

Traceless
	x	y	z
x	-2.040	1.163	0.000
y	1.163	-0.942	0.000
z	0.000	0.000	2.982

Polar
3z²-r²	5.964
x²-y²	-0.732
xy	1.163
xz	0.000
yz	0.000

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

	x	y	z
x	2.550	0.373	0.000
y	0.373	4.969	0.000
z	0.000	0.000	5.017

<r²> (average value of r²) Å²

<r²>	33.747
(<r²>)^1/2	5.809

	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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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