CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-167.657073
Energy at 298.15K
HF Energy	-167.657073
Nuclear repulsion energy	300.269197

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1796	1741	0.00
2	A_g	1400	1357	0.00
3	A_g	1308	1268	0.00
4	A_g	1166	1131	0.00
5	A_g	703	681	0.00
6	A_g	573	556	0.00
7	A_g	370	359	0.00
8	A_g	344	333	0.00
9	A_g	215	208	0.00
10	A_u	500	485	0.67
11	A_u	327	317	3.52
12	A_u	106	102	0.08
13	A_u	30i	29i	0.10
14	B_g	549	532	0.00
15	B_g	436	422	0.00
16	B_g	171	166	0.00
17	B_u	1743	1690	418.27
18	B_u	1330	1289	455.35
19	B_u	1198	1161	297.17
20	B_u	944	915	298.52
21	B_u	607	589	3.62
22	B_u	482	467	3.37
23	B_u	285	277	5.05
24	B_u	133	129	0.81

Unscaled Zero Point Vibrational Energy (zpe) 8327.2 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 8072.4 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/CEP-121G*

A	B	C
0.08047	0.02723	0.02034

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.877
C2	0.467	0.565
C3	-0.467	-0.565
C4	-0.155	-1.877
F5	1.078	2.835
F6	-1.078	2.371
F7	1.786	0.237
F8	-1.786	-0.237
F9	1.078	-2.371
F10	-1.078	-2.835

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3486	2.5195	3.7660	1.3302	1.3282	2.3129	2.8694	4.3469	4.8701
C2	1.3486		1.4663	2.5195	2.3508	2.3772	1.3588	2.3918	2.9987	3.7343
C3	2.5195	1.4663		1.3486	3.7343	2.9987	2.3918	1.3588	2.3772	2.3508
C4	3.7660	2.5195	1.3486		4.8701	4.3469	2.8694	2.3129	1.3282	1.3302
F5	1.3302	2.3508	3.7343	4.8701		2.2045	2.6931	4.1994	5.2062	6.0657
F6	1.3282	2.3772	2.9987	4.3469	2.2045		3.5717	2.7024	5.2093	5.2062
F7	2.3129	1.3588	2.3918	2.8694	2.6931	3.5717		3.6033	2.7024	4.1994
F8	2.8694	2.3918	1.3588	2.3129	4.1994	2.7024	3.6033		3.5717	2.6931
F9	4.3469	2.9987	2.3772	1.3282	5.2062	5.2093	2.7024	3.5717		2.2045
F10	4.8701	3.7343	2.3508	1.3302	6.0657	5.2062	4.1994	2.6931	2.2045

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.985	C1	C2	F7	117.369
C2	C1	F5	122.693	C2	C1	F6	125.263
C2	C3	C4	126.985	C2	C3	F8	115.646
C3	C2	F7	115.646	C3	C4	F9	125.263
C3	C4	F10	122.693	C4	C3	F8	117.369
F5	C1	F6	112.044	F9	C4	F10	112.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.255
2	C	0.277
3	C	0.277
4	C	0.255
5	F	-0.162
6	F	-0.157
7	F	-0.213
8	F	-0.213
9	F	-0.157
10	F	-0.162

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	-55.719	-0.320	0.000
y	-0.320	-53.288	0.000
z	0.000	0.000	-49.411

Traceless
	x	y	z
x	-4.370	-0.320	0.000
y	-0.320	-0.722	0.000
z	0.000	0.000	5.092

Polar
3z²-r²	10.184
x²-y²	-2.431
xy	-0.320
xz	0.000
yz	0.000

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

	x	y	z
x	6.650	-0.125	0.000
y	-0.125	12.992	0.000
z	0.000	0.000	4.175

<r²> (average value of r²) Å²

<r²>	334.842
(<r²>)^1/2	18.299

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-167.659309
Energy at 298.15K	-167.660219
HF Energy	-167.659309
Nuclear repulsion energy	301.899219

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1795	1740	71.07
2	A	1367	1325	4.22
3	A	1319	1279	203.04
4	A	1125	1091	297.49
5	A	701	680	0.13
6	A	608	589	1.03
7	A	511	495	0.01
8	A	456	442	0.11
9	A	370	358	0.89
10	A	253	245	0.38
11	A	177	171	0.42
12	A	93	90	0.22
13	A	46	44	0.00
14	B	1767	1713	307.07
15	B	1322	1282	292.45
16	B	1178	1142	115.46
17	B	964	935	201.52
18	B	611	592	5.33
19	B	581	563	0.84
20	B	535	518	4.91
21	B	404	392	3.26
22	B	288	279	4.66
23	B	201	195	2.92
24	B	102	99	0.31

Unscaled Zero Point Vibrational Energy (zpe) 8385.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 8129.0 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 B3LYP/CEP-121G*

A	B	C
0.06415	0.03040	0.02388

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.184	1.584	-0.374
C2	0.149	0.716	0.596
C3	-0.149	-0.716	0.596
C4	0.184	-1.584	-0.374
F5	0.149	2.868	-0.371
F6	-0.868	1.252	-1.466
F7	0.812	1.194	1.688
F8	-0.812	-1.194	1.688
F9	0.868	-1.252	-1.466
F10	-0.149	-2.868	-0.371

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3440	2.4962	3.1896	1.3262	1.3302	2.3233	3.5161	3.2161	4.4518
C2	1.3440		1.4622	2.4962	2.3591	2.3608	1.3640	2.4006	2.9393	3.7235
C3	2.4962	1.4622		1.3440	3.7235	2.9393	2.4006	1.3640	2.3608	2.3591
C4	3.1896	2.4962	1.3440		4.4518	3.2161	3.5161	2.3233	1.3302	1.3262
F5	1.3262	2.3591	3.7235	4.4518		2.2009	2.7351	4.6539	4.3229	5.7430
F6	1.3302	2.3608	2.9393	3.2161	2.2009		3.5740	3.9918	3.0470	4.3229
F7	2.3233	1.3640	2.4006	3.5161	2.7351	3.5740		2.8871	3.9918	4.6539
F8	3.5161	2.4006	1.3640	2.3233	4.6539	3.9918	2.8871		3.5740	2.7351
F9	3.2161	2.9393	2.3608	1.3302	4.3229	3.0470	3.9918	3.5740		2.2009
F10	4.4518	3.7235	2.3591	1.3262	5.7430	4.3229	4.6539	2.7351	2.2009

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.576	C1	C2	F7	118.173
C2	C1	F5	124.133	C2	C1	F6	123.964
C2	C3	C4	125.576	C2	C3	F8	116.247
C3	C2	F7	116.247	C3	C4	F9	123.964
C3	C4	F10	124.133	C4	C3	F8	118.173
F5	C1	F6	111.891	F9	C4	F10	111.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.346
2	C	0.194
3	C	0.194
4	C	0.346
5	F	-0.158
6	F	-0.166
7	F	-0.217
8	F	-0.217
9	F	-0.166
10	F	-0.158

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	-0.947	0.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.959	-1.446	0.000
y	-1.446	-53.230	0.000
z	0.000	0.000	-54.625

Traceless
	x	y	z
x	2.969	-1.446	0.000
y	-1.446	-0.438	0.000
z	0.000	0.000	-2.531

Polar
3z²-r²	-5.061
x²-y²	2.271
xy	-1.446
xz	0.000
yz	0.000

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

	x	y	z
x	4.975	-0.194	0.000
y	-0.194	9.878	0.000
z	0.000	0.000	7.446

<r²> (average value of r²) Å²

<r²>	310.667
(<r²>)^1/2	17.626

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)