CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-746.563897
Energy at 298.15K	-746.564890
HF Energy	-746.563897
Nuclear repulsion energy	555.077194

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1763	1747	0.00
2	A_g	1416	1403	0.00
3	A_g	1317	1305	0.00
4	A_g	1181	1170	0.00
5	A_g	689	683	0.00
6	A_g	573	568	0.00
7	A_g	361	357	0.00
8	A_g	331	328	0.00
9	A_g	218	216	0.00
10	A_u	563	557	1.09
11	A_u	344	340	1.81
12	A_u	112	111	0.00
13	A_u	9	9	0.03
14	B_g	730	724	0.00
15	B_g	466	462	0.00
16	B_g	168	167	0.00
17	B_u	1733	1718	221.73
18	B_u	1327	1315	261.78
19	B_u	1218	1207	135.51
20	B_u	929	920	175.53
21	B_u	588	583	1.84
22	B_u	462	457	2.81
23	B_u	270	268	4.21
24	B_u	140	139	1.20

Unscaled Zero Point Vibrational Energy (zpe) 8453.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 8376.3 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 PBEPBE/3-21G

A	B	C
0.07775	0.02793	0.02055

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.164	1.843
C2	0.481	0.535
C3	-0.481	-0.535
C4	-0.164	-1.843
F5	1.099	2.825
F6	-1.099	2.324
F7	1.809	0.172
F8	-1.809	-0.172
F9	1.099	-2.324
F10	-1.099	-2.825

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3461	2.4633	3.7001	1.3566	1.3519	2.3447	2.8198	4.2701	4.8360
C2	1.3461		1.4385	2.4633	2.3727	2.3874	1.3764	2.3966	2.9243	3.7131
C3	2.4633	1.4385		1.3461	3.7131	2.9243	2.3966	1.3764	2.3874	2.3727
C4	3.7001	2.4633	1.3461		4.8360	4.2701	2.8198	2.3447	1.3519	1.3566
F5	1.3566	2.3727	3.7131	4.8360		2.2554	2.7467	4.1763	5.1489	6.0633
F6	1.3519	2.3874	2.9243	4.2701	2.2554		3.6179	2.5944	5.1412	5.1489
F7	2.3447	1.3764	2.3966	2.8198	2.7467	3.6179		3.6342	2.5944	4.1763
F8	2.8198	2.3966	1.3764	2.3447	4.1763	2.5944	3.6342		3.6179	2.7467
F9	4.2701	2.9243	2.3874	1.3519	5.1489	5.1412	2.5944	3.6179		2.2554
F10	4.8360	3.7131	2.3727	1.3566	6.0633	5.1489	4.1763	2.7467	2.2554

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.376	C1	C2	F7	118.906
C2	C1	F5	122.780	C2	C1	F6	124.463
C2	C3	C4	124.376	C2	C3	F8	116.718
C3	C2	F7	116.718	C3	C4	F9	124.463
C3	C4	F10	122.780	C4	C3	F8	118.906
F5	C1	F6	112.758	F9	C4	F10	112.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.532
2	C	0.111
3	C	0.111
4	C	0.532
5	F	-0.214
6	F	-0.208
7	F	-0.221
8	F	-0.221
9	F	-0.208
10	F	-0.214

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.915	-0.054	0.000
y	-0.054	-52.053	0.000
z	0.000	0.000	-49.066

Traceless
	x	y	z
x	-3.355	-0.054	0.000
y	-0.054	-0.562	0.000
z	0.000	0.000	3.918

Polar
3z²-r²	7.835
x²-y²	-1.862
xy	-0.054
xz	0.000
yz	0.000

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

	x	y	z
x	5.893	0.010	0.000
y	0.010	11.763	0.000
z	0.000	0.000	2.072

<r²> (average value of r²) Å²

<r²>	423.373
(<r²>)^1/2	20.576

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-746.558450
Energy at 298.15K	-746.559395
HF Energy	-746.558450
Nuclear repulsion energy	561.425456

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1750	1734	46.57
2	A	1361	1348	46.42
3	A	1334	1322	84.07
4	A	1117	1107	153.92
5	A	685	679	0.03
6	A	658	652	1.36
7	A	506	501	0.33
8	A	447	443	0.03
9	A	363	360	0.83
10	A	244	242	0.52
11	A	189	188	0.38
12	A	113	112	0.16
13	A	57	57	0.00
14	B	1736	1720	177.56
15	B	1310	1298	174.83
16	B	1201	1190	44.97
17	B	942	933	108.12
18	B	584	579	2.01
19	B	569	564	2.45
20	B	537	532	2.37
21	B	376	373	2.49
22	B	290	287	2.11
23	B	199	197	3.28
24	B	107	106	0.55

Unscaled Zero Point Vibrational Energy (zpe) 8337.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 8261.7 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 PBEPBE/3-21G

A	B	C
0.06188	0.03298	0.02396

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.079	1.506	-0.392
C2	0.238	0.681	0.657
C3	-0.238	-0.681	0.657
C4	-0.079	-1.506	-0.392
F5	0.580	2.761	-0.453
F6	-0.580	1.151	-1.521
F7	0.863	1.149	1.797
F8	-0.863	-1.149	1.797
F9	0.580	-1.151	-1.521
F10	-0.580	-2.761	-0.453

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3438	2.4463	3.0158	1.3531	1.3543	2.3522	3.5678	2.9299	4.3181
C2	1.3438		1.4431	2.4463	2.3826	2.3733	1.3817	2.4211	2.8667	3.7085
C3	2.4463	1.4431		1.3438	3.7085	2.8667	2.4211	1.3817	2.3733	2.3826
C4	3.0158	2.4463	1.3438		4.3181	2.9299	3.5678	2.3522	1.3543	1.3531
F5	1.3531	2.3826	3.7085	4.3181		2.2534	2.7824	4.7369	4.0554	5.6431
F6	1.3543	2.3733	2.8667	2.9299	2.2534		3.6179	4.0472	2.5778	4.0554
F7	2.3522	1.3817	2.4211	3.5678	2.7824	3.6179		2.8744	4.0472	4.7369
F8	3.5678	2.4211	1.3817	2.3522	4.7369	4.0472	2.8744		3.6179	2.7824
F9	2.9299	2.8667	2.3733	1.3543	4.0554	2.5778	4.0472	3.6179		2.2534
F10	4.3181	3.7085	2.3826	1.3531	5.6431	4.0554	4.7369	2.7824	2.2534

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.711	C1	C2	F7	119.314
C2	C1	F5	124.121	C2	C1	F6	123.192
C2	C3	C4	122.711	C2	C3	F8	117.968
C3	C2	F7	117.968	C3	C4	F9	123.192
C3	C4	F10	124.121	C4	C3	F8	119.314
F5	C1	F6	112.671	F9	C4	F10	112.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.513
2	C	0.130
3	C	0.130
4	C	0.513
5	F	-0.211
6	F	-0.213
7	F	-0.219
8	F	-0.219
9	F	-0.213
10	F	-0.211

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

	x	y	z	Total
	0.000	0.000	-0.700	0.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.206	-1.280	0.000
y	-1.280	-51.869	0.000
z	0.000	0.000	-53.502

Traceless
	x	y	z
x	2.480	-1.280	0.000
y	-1.280	-0.015	0.000
z	0.000	0.000	-2.464

Polar
3z²-r²	-4.929
x²-y²	1.663
xy	-1.280
xz	0.000
yz	0.000

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

	x	y	z
x	3.118	1.051	0.000
y	1.051	8.661	0.000
z	0.000	0.000	6.617

<r²> (average value of r²) Å²

<r²>	386.783
(<r²>)^1/2	19.667

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)