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 B3PW91/6-31G

	hartrees
Energy at 0K	-750.905391
Energy at 298.15K
HF Energy	-750.905391
Nuclear repulsion energy	553.253277

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1848	1770	0.00
2	A_g	1425	1365	0.00
3	A_g	1308	1253	0.00
4	A_g	1171	1122	0.00
5	A_g	690	661	0.00
6	A_g	568	544	0.00
7	A_g	369	354	0.00
8	A_g	337	323	0.00
9	A_g	217	207	0.00
10	A_u	532	509	2.26
11	A_u	325	311	8.98
12	A_u	109	105	0.23
13	A_u	21i	20i	0.08
14	B_g	638	611	0.00
15	B_g	444	426	0.00
16	B_g	169	161	0.00
17	B_u	1797	1721	273.33
18	B_u	1322	1266	310.26
19	B_u	1195	1145	179.07
20	B_u	936	896	217.77
21	B_u	593	568	4.45
22	B_u	468	448	5.74
23	B_u	284	272	6.16
24	B_u	133	127	1.30

Unscaled Zero Point Vibrational Energy (zpe) 8427.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 8071.3 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 B3PW91/6-31G

A	B	C
0.07854	0.02733	0.02027

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.153	1.862
C2	0.457	0.558
C3	-0.457	-0.558
C4	-0.153	-1.862
F5	1.099	2.831
F6	-1.099	2.373
F7	1.799	0.227
F8	-1.799	-0.227
F9	1.099	-2.373
F10	-1.099	-2.831

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3386	2.4958	3.7365	1.3543	1.3529	2.3196	2.8593	4.3390	4.8575
C2	1.3386		1.4424	2.4958	2.3622	2.3904	1.3825	2.3884	3.0005	3.7295
C3	2.4958	1.4424		1.3386	3.7295	3.0005	2.3884	1.3825	2.3904	2.3622
C4	3.7365	2.4958	1.3386		4.8575	4.3390	2.8593	2.3196	1.3529	1.3543
F5	1.3543	2.3622	3.7295	4.8575		2.2459	2.6966	4.2133	5.2040	6.0743
F6	1.3529	2.3904	3.0005	4.3390	2.2459		3.6061	2.6922	5.2301	5.2040
F7	2.3196	1.3825	2.3884	2.8593	2.6966	3.6061		3.6263	2.6922	4.2133
F8	2.8593	2.3884	1.3825	2.3196	4.2133	2.6922	3.6263		3.6061	2.6966
F9	4.3390	3.0005	2.3904	1.3529	5.2040	5.2301	2.6922	3.6061		2.2459
F10	4.8575	3.7295	2.3622	1.3543	6.0743	5.2040	4.2133	2.6966	2.2459

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.615	C1	C2	F7	116.953
C2	C1	F5	122.610	C2	C1	F6	125.276
C2	C3	C4	127.615	C2	C3	F8	115.432
C3	C2	F7	115.432	C3	C4	F9	125.276
C3	C4	F10	122.610	C4	C3	F8	116.953
F5	C1	F6	112.114	F9	C4	F10	112.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.547
2	C	0.250
3	C	0.250
4	C	0.547
5	F	-0.257
6	F	-0.253
7	F	-0.288
8	F	-0.288
9	F	-0.253
10	F	-0.257

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	-57.594	-0.197	0.000
y	-0.197	-55.629	0.000
z	0.000	0.000	-48.892

Traceless
	x	y	z
x	-5.333	-0.197	0.000
y	-0.197	-2.386	0.000
z	0.000	0.000	7.719

Polar
3z²-r²	15.439
x²-y²	-1.965
xy	-0.197
xz	0.000
yz	0.000

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

	x	y	z
x	6.084	-0.155	0.000
y	-0.155	11.881	0.000
z	0.000	0.000	2.555

<r²> (average value of r²) Å²

<r²>	430.184
(<r²>)^1/2	20.741

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-750.905243
Energy at 298.15K	-750.906133
HF Energy	-750.905243
Nuclear repulsion energy	557.295952

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1848	1770	60.30
2	A	1391	1332	20.11
3	A	1323	1267	115.09
4	A	1120	1073	206.37
5	A	690	661	0.30
6	A	653	626	0.90
7	A	498	477	0.01
8	A	446	427	0.72
9	A	367	351	1.61
10	A	252	242	0.20
11	A	177	169	0.46
12	A	96	92	0.51
13	A	49	47	0.00
14	B	1816	1739	200.11
15	B	1318	1262	200.57
16	B	1189	1139	70.68
17	B	951	911	150.04
18	B	594	569	4.78
19	B	580	556	1.08
20	B	529	507	6.34
21	B	389	373	6.20
22	B	284	272	5.44
23	B	202	193	4.78
24	B	105	100	0.56

Unscaled Zero Point Vibrational Energy (zpe) 8433.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 8076.7 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 B3PW91/6-31G

A	B	C
0.06316	0.03092	0.02359

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.181	1.564	-0.378
C2	0.130	0.709	0.598
C3	-0.130	-0.709	0.598
C4	0.181	-1.564	-0.378
F5	0.130	2.878	-0.368
F6	-0.829	1.199	-1.512
F7	0.743	1.216	1.733
F8	-0.743	-1.216	1.733
F9	0.829	-1.199	-1.512
F10	-0.130	-2.878	-0.368

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3346	2.4751	3.1494	1.3501	1.3559	2.3302	3.5353	3.1533	4.4425
C2	1.3346		1.4426	2.4751	2.3741	2.3692	1.3847	2.3988	2.9299	3.7244
C3	2.4751	1.4426		1.3346	3.7244	2.9299	2.3988	1.3847	2.3692	2.3741
C4	3.1494	2.4751	1.3346		4.4425	3.1533	3.5353	2.3302	1.3559	1.3501
F5	1.3501	2.3741	3.7244	4.4425		2.2465	2.7478	4.6831	4.2919	5.7618
F6	1.3559	2.3692	2.9299	3.1533	2.2465		3.6050	4.0453	2.9161	4.2919
F7	2.3302	1.3847	2.3988	3.5353	2.7478	3.6050		2.8490	4.0453	4.6831
F8	3.5353	2.3988	1.3847	2.3302	4.6831	4.0453	2.8490		3.6050	2.7478
F9	3.1533	2.9299	2.3692	1.3559	4.2919	2.9161	4.0453	3.6050		2.2465
F10	4.4425	3.7244	2.3741	1.3501	5.7618	4.2919	4.6831	2.7478	2.2465

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.005	C1	C2	F7	117.924
C2	C1	F5	124.330	C2	C1	F6	123.422
C2	C3	C4	126.005	C2	C3	F8	116.064
C3	C2	F7	116.064	C3	C4	F9	123.422
C3	C4	F10	124.330	C4	C3	F8	117.924
F5	C1	F6	112.237	F9	C4	F10	112.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.555
2	C	0.240
3	C	0.240
4	C	0.555
5	F	-0.252
6	F	-0.260
7	F	-0.283
8	F	-0.283
9	F	-0.260
10	F	-0.252

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	-0.712	0.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.708	-1.561	0.000
y	-1.561	-55.365	0.000
z	0.000	0.000	-56.287

Traceless
	x	y	z
x	5.118	-1.561	0.000
y	-1.561	-1.867	0.000
z	0.000	0.000	-3.251

Polar
3z²-r²	-6.502
x²-y²	4.657
xy	-1.561
xz	0.000
yz	0.000

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

	x	y	z
x	3.513	-0.023	0.000
y	-0.023	8.962	0.000
z	0.000	0.000	6.653

<r²> (average value of r²) Å²

<r²>	397.602
(<r²>)^1/2	19.940

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)