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 B1B95/6-311G*

	hartrees
Energy at 0K	-751.406234
Energy at 298.15K
HF Energy	-751.406234
Nuclear repulsion energy	565.616049

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1878	1801	0.00
2	A_g	1463	1402	0.00
3	A_g	1359	1303	0.00
4	A_g	1211	1161	0.00
5	A_g	732	702	0.00
6	A_g	597	572	0.00
7	A_g	386	370	0.00
8	A_g	351	336	0.00
9	A_g	246	236	0.00
10	A_u	576	552	2.65
11	A_u	349	335	4.17
12	A_u	111	107	0.05
13	A_u	12i	11i	0.11
14	B_g	650	624	0.00
15	B_g	480	460	0.00
16	B_g	182	174	0.00
17	B_u	1819	1743	427.75
18	B_u	1377	1320	472.82
19	B_u	1244	1192	306.81
20	B_u	981	940	307.38
21	B_u	631	604	3.87
22	B_u	507	486	3.45
23	B_u	290	278	4.92
24	B_u	158	151	1.18

Unscaled Zero Point Vibrational Energy (zpe) 8782.6 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8419.0 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 B1B95/6-311G*

A	B	C
0.08281	0.02829	0.02109

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.843
C2	0.466	0.550
C3	-0.466	-0.550
C4	-0.155	-1.843
F5	1.061	2.786
F6	-1.061	2.321
F7	1.761	0.220
F8	-1.761	-0.220
F9	1.061	-2.321
F10	-1.061	-2.786

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3299	2.4726	3.6992	1.3078	1.3059	2.2840	2.8151	4.2614	4.7862
C2	1.3299		1.4426	2.4726	2.3136	2.3381	1.3364	2.3568	2.9321	3.6693
C3	2.4726	1.4426		1.3299	3.6693	2.9321	2.3568	1.3364	2.3381	2.3136
C4	3.6992	2.4726	1.3299		4.7862	4.2614	2.8151	2.2840	1.3059	1.3078
F5	1.3078	2.3136	3.6693	4.7862		2.1717	2.6606	4.1228	5.1072	5.9626
F6	1.3059	2.3381	2.9321	4.2614	2.1717		3.5183	2.6353	5.1036	5.1072
F7	2.2840	1.3364	2.3568	2.8151	2.6606	3.5183		3.5496	2.6353	4.1228
F8	2.8151	2.3568	1.3364	2.2840	4.1228	2.6353	3.5496		3.5183	2.6606
F9	4.2614	2.9321	2.3381	1.3059	5.1072	5.1036	2.6353	3.5183		2.1717
F10	4.7862	3.6693	2.3136	1.3078	5.9626	5.1072	4.1228	2.6606	2.1717

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.166	C1	C2	F7	117.882
C2	C1	F5	122.601	C2	C1	F6	125.016
C2	C3	C4	126.166	C2	C3	F8	115.952
C3	C2	F7	115.952	C3	C4	F9	125.016
C3	C4	F10	122.601	C4	C3	F8	117.882
F5	C1	F6	112.383	F9	C4	F10	112.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.466
2	C	0.046
3	C	0.046
4	C	0.466
5	F	-0.159
6	F	-0.153
7	F	-0.201
8	F	-0.201
9	F	-0.153
10	F	-0.159

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	-55.147	-0.240	0.000
y	-0.240	-52.265	0.000
z	0.000	0.000	-48.970

Traceless
	x	y	z
x	-4.530	-0.240	0.000
y	-0.240	-0.207	0.000
z	0.000	0.000	4.736

Polar
3z²-r²	9.473
x²-y²	-2.882
xy	-0.240
xz	0.000
yz	0.000

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

	x	y	z
x	5.994	-0.090	0.000
y	-0.090	11.720	0.000
z	0.000	0.000	3.398

<r²> (average value of r²) Å²

<r²>	413.747
(<r²>)^1/2	20.341

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-751.407618
Energy at 298.15K	-751.409018
HF Energy	-751.407618
Nuclear repulsion energy	569.143953

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1868	1791	74.07
2	A	1425	1366	13.87
3	A	1373	1317	198.43
4	A	1169	1121	311.77
5	A	731	701	0.24
6	A	676	648	1.20
7	A	551	528	0.02
8	A	484	464	0.13
9	A	384	368	0.67
10	A	258	247	0.00
11	A	247	237	1.16
12	A	134	128	0.02
13	A	72	69	0.09
14	B	1842	1766	300.32
15	B	1367	1310	308.32
16	B	1227	1177	115.60
17	B	1000	958	204.24
18	B	636	610	3.46
19	B	630	604	5.51
20	B	569	546	3.66
21	B	421	403	3.96
22	B	295	283	3.91
23	B	208	200	3.42
24	B	108	104	0.36

Unscaled Zero Point Vibrational Energy (zpe) 8837.7 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8471.9 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 B1B95/6-311G*

A	B	C
0.06595	0.03183	0.02466

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	1.556	-0.374
C2	0.263	0.671	0.599
C3	-0.263	-0.671	0.599
C4	-0.088	-1.556	-0.374
F5	0.614	2.749	-0.377
F6	-0.614	1.322	-1.453
F7	0.966	1.041	1.680
F8	-0.966	-1.041	1.680
F9	0.614	-1.322	-1.453
F10	-0.614	-2.749	-0.377

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3265	2.4557	3.1166	1.3040	1.3080	2.2921	3.4740	3.1187	4.3616
C2	1.3265		1.4427	2.4557	2.3220	2.3247	1.3407	2.3687	2.8826	3.6636
C3	2.4557	1.4427		1.3265	3.6636	2.8826	2.3687	1.3407	2.3247	2.3220
C4	3.1166	2.4557	1.3265		4.3616	3.1187	3.4740	2.2921	1.3080	1.3040
F5	1.3040	2.3220	3.6636	4.3616		2.1678	2.6968	4.5921	4.2111	5.6333
F6	1.3080	2.3247	2.8826	3.1187	2.1678		3.5197	3.9397	2.9159	4.2111
F7	2.2921	1.3407	2.3687	3.4740	2.6968	3.5197		2.8398	3.9397	4.5921
F8	3.4740	2.3687	1.3407	2.2921	4.5921	3.9397	2.8398		3.5197	2.6968
F9	3.1187	2.8826	2.3247	1.3080	4.2111	2.9159	3.9397	3.5197		2.1678
F10	4.3616	3.6636	2.3220	1.3040	5.6333	4.2111	4.5921	2.6968	2.1678

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.902	C1	C2	F7	118.492
C2	C1	F5	123.941	C2	C1	F6	123.865
C2	C3	C4	124.902	C2	C3	F8	116.599
C3	C2	F7	116.599	C3	C4	F9	123.865
C3	C4	F10	123.941	C4	C3	F8	118.492
F5	C1	F6	112.182	F9	C4	F10	112.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.424
2	C	0.087
3	C	0.087
4	C	0.424
5	F	-0.151
6	F	-0.158
7	F	-0.203
8	F	-0.203
9	F	-0.158
10	F	-0.151

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	-0.930	0.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.894	-1.720	0.000
y	-1.720	-51.989	0.000
z	0.000	0.000	-54.024

Traceless
	x	y	z
x	2.112	-1.720	0.000
y	-1.720	0.470	0.000
z	0.000	0.000	-2.582

Polar
3z²-r²	-5.164
x²-y²	1.095
xy	-1.720
xz	0.000
yz	0.000

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

	x	y	z
x	4.276	0.676	0.000
y	0.676	8.756	0.000
z	0.000	0.000	6.677

<r²> (average value of r²) Å²

<r²>	382.731
(<r²>)^1/2	19.564

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)