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 HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-750.754992
Energy at 298.15K	-750.756208
HF Energy	-750.754992
Nuclear repulsion energy	563.152617

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1878	1807	0.00
2	A_g	1475	1418	0.00
3	A_g	1368	1316	0.00
4	A_g	1211	1165	0.00
5	A_g	731	703	0.00
6	A_g	594	571	0.00
7	A_g	383	368	0.00
8	A_g	352	339	0.00
9	A_g	216	208	0.00
10	A_u	578	556	2.46
11	A_u	353	340	3.29
12	A_u	112	107	0.02
13	A_u	20	19	0.10
14	B_g	663	638	0.00
15	B_g	487	469	0.00
16	B_g	182	175	0.00
17	B_u	1823	1753	407.64
18	B_u	1388	1335	432.17
19	B_u	1247	1199	310.51
20	B_u	977	940	300.85
21	B_u	628	604	3.61
22	B_u	498	479	3.13
23	B_u	283	272	4.56
24	B_u	134	129	0.73

Unscaled Zero Point Vibrational Energy (zpe) 8789.7 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 8454.8 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 HSEh1PBE/cc-pVDZ

A	B	C
0.08224	0.02800	0.02089

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.853
C2	0.469	0.551
C3	-0.469	-0.551
C4	-0.155	-1.853
F5	1.064	2.800
F6	-1.064	2.334
F7	1.768	0.222
F8	-1.768	-0.222
F9	1.064	-2.334
F10	-1.064	-2.800

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3386	2.4837	3.7185	1.3123	1.3106	2.2935	2.8289	4.2846	4.8096
C2	1.3386		1.4471	2.4837	2.3258	2.3509	1.3404	2.3663	2.9465	3.6848
C3	2.4837	1.4471		1.3386	3.6848	2.9465	2.3663	1.3404	2.3509	2.3258
C4	3.7185	2.4837	1.3386		4.8096	4.2846	2.8289	2.2935	1.3106	1.3123
F5	1.3123	2.3258	3.6848	4.8096		2.1776	2.6723	4.1410	5.1342	5.9900
F6	1.3106	2.3509	2.9465	4.2846	2.1776		3.5327	2.6515	5.1306	5.1342
F7	2.2935	1.3404	2.3663	2.8289	2.6723	3.5327		3.5634	2.6515	4.1410
F8	2.8289	2.3663	1.3404	2.2935	4.1410	2.6515	3.5634		3.5327	2.6723
F9	4.2846	2.9465	2.3509	1.3106	5.1342	5.1306	2.6515	3.5327		2.1776
F10	4.8096	3.6848	2.3258	1.3123	5.9900	5.1342	4.1410	2.6723	2.1776

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.107	C1	C2	F7	117.765
C2	C1	F5	122.656	C2	C1	F6	125.096
C2	C3	C4	126.107	C2	C3	F8	116.128
C3	C2	F7	116.128	C3	C4	F9	125.096
C3	C4	F10	122.656	C4	C3	F8	117.765
F5	C1	F6	112.247	F9	C4	F10	112.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.326
2	C	0.048
3	C	0.048
4	C	0.326
5	F	-0.117
6	F	-0.107
7	F	-0.150
8	F	-0.150
9	F	-0.107
10	F	-0.117

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	-54.157	-0.230	0.000
y	-0.230	-51.382	0.000
z	0.000	0.000	-48.963

Traceless
	x	y	z
x	-3.985	-0.230	0.000
y	-0.230	0.178	0.000
z	0.000	0.000	3.806

Polar
3z²-r²	7.613
x²-y²	-2.775
xy	-0.230
xz	0.000
yz	0.000

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

	x	y	z
x	5.934	-0.056	0.000
y	-0.056	11.819	0.000
z	0.000	0.000	3.137

<r²> (average value of r²) Å²

<r²>	416.988
(<r²>)^1/2	20.420

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-750.754955
Energy at 298.15K	-750.756180
HF Energy	-750.754955
Nuclear repulsion energy	567.543398

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1874	1802	70.81
2	A	1439	1384	12.89
3	A	1382	1329	190.70
4	A	1168	1123	302.04
5	A	729	702	0.28
6	A	675	649	1.27
7	A	542	522	0.04
8	A	478	459	0.10
9	A	383	369	0.61
10	A	255	245	0.43
11	A	187	179	0.39
12	A	101	97	0.19
13	A	51	49	0.00
14	B	1849	1779	285.22
15	B	1380	1328	287.30
16	B	1233	1186	106.09
17	B	998	960	200.24
18	B	633	609	2.67
19	B	627	603	5.58
20	B	569	547	2.98
21	B	418	402	3.59
22	B	299	288	3.21
23	B	208	200	3.11
24	B	110	106	0.39

Unscaled Zero Point Vibrational Energy (zpe) 8792.7 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 8457.7 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 HSEh1PBE/cc-pVDZ

A	B	C
0.06523	0.03196	0.02444

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	1.553	-0.379
C2	0.256	0.676	0.613
C3	-0.256	-0.676	0.613
C4	-0.084	-1.553	-0.379
F5	0.603	2.755	-0.392
F6	-0.603	1.299	-1.468
F7	0.941	1.063	1.703
F8	-0.941	-1.063	1.703
F9	0.603	-1.299	-1.468
F10	-0.603	-2.755	-0.392

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3345	2.4637	3.1111	1.3091	1.3125	2.3037	3.4973	3.0968	4.3630
C2	1.3345		1.4466	2.4637	2.3346	2.3352	1.3445	2.3768	2.8897	3.6774
C3	2.4637	1.4466		1.3345	3.6774	2.8897	2.3768	1.3445	2.3352	2.3346
C4	3.1111	2.4637	1.3345		4.3630	3.0968	3.4973	2.3037	1.3125	1.3091
F5	1.3091	2.3346	3.6774	4.3630		2.1752	2.7137	4.6209	4.1947	5.6409
F6	1.3125	2.3352	2.8897	3.0968	2.1752		3.5344	3.9685	2.8639	4.1947
F7	2.3037	1.3445	2.3768	3.4973	2.7137	3.5344		2.8400	3.9685	4.6209
F8	3.4973	2.3768	1.3445	2.3037	4.6209	3.9685	2.8400		3.5344	2.7137
F9	3.0968	2.8897	2.3352	1.3125	4.1947	2.8639	3.9685	3.5344		2.1752
F10	4.3630	3.6774	2.3346	1.3091	5.6409	4.1947	4.6209	2.7137	2.1752

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.671	C1	C2	F7	118.611
C2	C1	F5	124.035	C2	C1	F6	123.813
C2	C3	C4	124.671	C2	C3	F8	116.715
C3	C2	F7	116.715	C3	C4	F9	123.813
C3	C4	F10	124.035	C4	C3	F8	118.611
F5	C1	F6	112.139	F9	C4	F10	112.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.310
2	C	0.071
3	C	0.071
4	C	0.310
5	F	-0.111
6	F	-0.112
7	F	-0.157
8	F	-0.157
9	F	-0.112
10	F	-0.111

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	-0.925	0.925
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.458	-1.439	0.000
y	-1.439	-51.289	0.000
z	0.000	0.000	-53.305

Traceless
	x	y	z
x	1.839	-1.439	0.000
y	-1.439	0.592	0.000
z	0.000	0.000	-2.431

Polar
3z²-r²	-4.862
x²-y²	0.831
xy	-1.439
xz	0.000
yz	0.000

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

	x	y	z
x	4.034	0.733	0.000
y	0.733	8.738	0.000
z	0.000	0.000	6.630

<r²> (average value of r²) Å²

<r²>	383.952
(<r²>)^1/2	19.595

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: HSEh1PBE/cc-pVDZ

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: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)