CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2	¹A

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-460.289734
Energy at 298.15K	-460.300603
Nuclear repulsion energy	601.306825

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3371	3061	0.00
2	A	3356	3047	0.00
3	A	3334	3027	0.00
4	A	1808	1642	0.00
5	A	1664	1511	0.00
6	A	1398	1269	0.00
7	A	1286	1168	0.00
8	A	1124	1021	0.00
9	A	1094	994	0.00
10	A	1082	982	0.00
11	A	946	859	0.00
12	A	803	729	0.00
13	A	457	415	0.00
14	A	329	299	0.00
15	A	64	58	0.00
16	B₁	3369	3059	32.68
17	B₁	3352	3044	40.49
18	B₁	3333	3026	6.66
19	B₁	1796	1631	15.80
20	B₁	1634	1483	44.70
21	B₁	1281	1163	0.38
22	B₁	1141	1036	1.77
23	B₁	1094	994	4.71
24	B₁	1091	991	2.32
25	B₁	1080	980	0.00
26	B₁	946	859	0.11
27	B₁	665	604	7.81
28	B₁	451	409	0.34
29	B₂	3363	3054	48.71
30	B₂	3343	3036	7.70
31	B₂	1760	1598	5.58
32	B₂	1572	1427	12.51
33	B₂	1438	1306	2.22
34	B₂	1313	1192	0.07
35	B₂	1200	1089	0.01
36	B₂	1174	1066	6.33
37	B₂	1107	1005	0.07
38	B₂	1039	944	1.33
39	B₂	870	790	8.60
40	B₂	773	701	12.21
41	B₂	681	618	0.04
42	B₂	605	550	3.71
43	B₂	296	269	0.03
44	B₂	130	118	0.18
45	B₃	3360	3051	12.37
46	B₃	3341	3034	0.22
47	B₃	1778	1615	0.33
48	B₃	1602	1455	2.56
49	B₃	1451	1317	0.01
50	B₃	1327	1205	0.05
51	B₃	1214	1102	0.13
52	B₃	1172	1064	0.52
53	B₃	1108	1006	0.10
54	B₃	1021	927	2.78
55	B₃	826	750	79.63
56	B₃	773	702	44.36
57	B₃	669	608	0.00
58	B₃	551	500	8.26
59	B₃	388	352	0.24
60	B₃	104	94	0.91

Unscaled Zero Point Vibrational Energy (zpe) 42348.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 38452.0 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 HF/cc-pVDZ

A	B	C
0.09650	0.01817	0.01609

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.746
C2	0.000	0.000	-0.746
C3	-0.471	1.102	1.461
C4	0.471	-1.102	1.461
C5	-0.471	-1.102	-1.461
C6	0.471	1.102	-1.461
C7	-0.471	1.102	2.849
C8	0.471	-1.102	2.849
C9	-0.471	-1.102	-2.849
C10	0.471	1.102	-2.849
C11	0.000	0.000	3.548
C12	0.000	0.000	-3.548
H13	-0.858	1.959	0.928
H14	0.858	-1.959	0.928
H15	-0.858	-1.959	-0.928
H16	0.858	1.959	-0.928
H17	-0.847	1.964	3.384
H18	0.847	-1.964	3.384
H19	-0.847	-1.964	-3.384
H20	0.847	1.964	-3.384
H21	0.000	0.000	4.630
H22	0.000	0.000	-4.630

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		1.4926	1.3951	1.3951	2.5118	2.5118	2.4199	2.4199	3.7894	3.7894	2.8021	4.2947	2.1464	2.1464	2.7162	2.7162	3.3957	3.3957	4.6510	4.6510	3.8840	5.3766
C2	1.4926		2.5118	2.5118	1.3951	1.3951	3.7894	3.7894	2.4199	2.4199	4.2947	2.8021	2.7162	2.7162	2.1464	2.1464	4.6510	4.6510	3.3957	3.3957	5.3766	3.8840
C3	1.3951	2.5118		2.3957	3.6603	3.0707	1.3872	2.7688	4.8408	4.4118	2.4063	5.1511	1.0816	3.3789	3.9022	2.8654	2.1402	3.8508	5.7459	5.0947	3.3877	6.2085
C4	1.3951	2.5118	2.3957		3.0707	3.6603	2.7688	1.3872	4.4118	4.8408	2.4063	5.1511	3.3789	1.0816	2.8654	3.9022	3.8508	2.1402	5.0947	5.7459	3.3877	6.2085
C5	2.5118	1.3951	3.6603	3.0707		2.3957	4.8408	4.4118	1.3872	2.7688	5.1511	2.4063	3.9022	2.8654	1.0816	3.3789	5.7459	5.0947	2.1402	3.8508	6.2085	3.3877
C6	2.5118	1.3951	3.0707	3.6603	2.3957		4.4118	4.8408	2.7688	1.3872	5.1511	2.4063	2.8654	3.9022	3.3789	1.0816	5.0947	5.7459	3.8508	2.1402	6.2085	3.3877
C7	2.4199	3.7894	1.3872	2.7688	4.8408	4.4118		2.3966	6.1088	5.7747	1.3876	6.5084	2.1386	3.8502	4.8768	4.0945	1.0821	3.3798	6.9559	6.4283	2.1471	7.5744
C8	2.4199	3.7894	2.7688	1.3872	4.4118	4.8408	2.3966		5.7747	6.1088	1.3876	6.5084	3.8502	2.1386	4.0945	4.8768	3.3798	1.0821	6.4283	6.9559	2.1471	7.5744
C9	3.7894	2.4199	4.8408	4.4118	1.3872	2.7688	6.1088	5.7747		2.3966	6.5084	1.3876	4.8768	4.0945	2.1386	3.8502	6.9559	6.4283	1.0821	3.3798	7.5744	2.1471
C10	3.7894	2.4199	4.4118	4.8408	2.7688	1.3872	5.7747	6.1088	2.3966		6.5084	1.3876	4.0945	4.8768	3.8502	2.1386	6.4283	6.9559	3.3798	1.0821	7.5744	2.1471
C11	2.8021	4.2947	2.4063	2.4063	5.1511	5.1511	1.3876	1.3876	6.5084	6.5084		7.0968	3.3824	3.3824	4.9611	4.9611	2.1452	2.1452	7.2546	7.2546	1.0819	8.1787
C12	4.2947	2.8021	5.1511	5.1511	2.4063	2.4063	6.5084	6.5084	1.3876	1.3876	7.0968		4.9611	4.9611	3.3824	3.3824	7.2546	7.2546	2.1452	2.1452	8.1787	1.0819
H13	2.1464	2.7162	1.0816	3.3789	3.9022	2.8654	2.1386	3.8502	4.8768	4.0945	3.3824	4.9611		4.2774	4.3353	2.5281	2.4557	4.9323	5.8293	4.6368	4.2756	5.9556
H14	2.1464	2.7162	3.3789	1.0816	2.8654	3.9022	3.8502	2.1386	4.0945	4.8768	3.3824	4.9611	4.2774		2.5281	4.3353	4.9323	2.4557	4.6368	5.8293	4.2756	5.9556
H15	2.7162	2.1464	3.9022	2.8654	1.0816	3.3789	4.8768	4.0945	2.1386	3.8502	4.9611	3.3824	4.3353	2.5281		4.2774	5.8293	4.6368	2.4557	4.9323	5.9556	4.2756
H16	2.7162	2.1464	2.8654	3.9022	3.3789	1.0816	4.0945	4.8768	3.8502	2.1386	4.9611	3.3824	2.5281	4.3353	4.2774		4.6368	5.8293	4.9323	2.4557	5.9556	4.2756
H17	3.3957	4.6510	2.1402	3.8508	5.7459	5.0947	1.0821	3.3798	6.9559	6.4283	2.1452	7.2546	2.4557	4.9323	5.8293	4.6368		4.2778	7.8248	6.9763	2.4757	8.2946
H18	3.3957	4.6510	3.8508	2.1402	5.0947	5.7459	3.3798	1.0821	6.4283	6.9559	2.1452	7.2546	4.9323	2.4557	4.6368	5.8293	4.2778		6.9763	7.8248	2.4757	8.2946
H19	4.6510	3.3957	5.7459	5.0947	2.1402	3.8508	6.9559	6.4283	1.0821	3.3798	7.2546	2.1452	5.8293	4.6368	2.4557	4.9323	7.8248	6.9763		4.2778	8.2946	2.4757
H20	4.6510	3.3957	5.0947	5.7459	3.8508	2.1402	6.4283	6.9559	3.3798	1.0821	7.2546	2.1452	4.6368	5.8293	4.9323	2.4557	6.9763	7.8248	4.2778		8.2946	2.4757
H21	3.8840	5.3766	3.3877	3.3877	6.2085	6.2085	2.1471	2.1471	7.5744	7.5744	1.0819	8.1787	4.2756	4.2756	5.9556	5.9556	2.4757	2.4757	8.2946	8.2946		9.2606
H22	5.3766	3.8840	6.2085	6.2085	3.3877	3.3877	7.5744	7.5744	2.1471	2.1471	8.1787	1.0819	5.9556	5.9556	4.2756	4.2756	8.2946	8.2946	2.4757	2.4757	9.2606

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.840	C1	C2	C6	120.840
C1	C3	C7	120.858	C1	C3	H13	119.600
C1	C4	C8	120.858	C1	C4	H14	119.600
C2	C1	C3	120.840	C2	C1	C4	120.840
C2	C5	C9	120.858	C2	C5	H15	119.600
C2	C6	C10	120.858	C2	C6	H16	119.600
C3	C1	C4	118.320	C3	C7	C11	120.263
C3	C7	H17	119.650	C4	C8	C11	120.263
C4	C8	H18	119.650	C5	C2	C6	118.320
C5	C9	C12	120.263	C5	C9	H19	119.650
C6	C10	C12	120.263	C6	C10	H20	119.650
C7	C3	H13	119.531	C7	C11	C8	119.437
C7	C11	H21	120.282	C8	C4	H14	119.531
C8	C11	H21	120.282	C9	C5	H15	119.531
C9	C12	C10	119.437	C9	C12	H22	120.282
C10	C6	H16	119.531	C10	C12	H22	120.282
C11	C7	H17	120.085	C11	C8	H18	120.085
C12	C9	H19	120.085	C12	C10	H20	120.085

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.070
2	C	-0.070
3	C	-0.000
4	C	-0.000
5	C	-0.000
6	C	-0.000
7	C	-0.002
8	C	-0.002
9	C	-0.002
10	C	-0.002
11	C	-0.024
12	C	-0.024
13	H	0.016
14	H	0.016
15	H	0.016
16	H	0.016
17	H	0.023
18	H	0.023
19	H	0.023
20	H	0.023
21	H	0.021
22	H	0.021

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	-75.636	0.000	0.000
y	0.000	-64.353	0.000
z	0.000	0.000	-62.003

Traceless
	x	y	z
x	-12.458	0.000	0.000
y	0.000	4.467	0.000
z	0.000	0.000	7.991

Polar
3z²-r²	15.982
x²-y²	-11.283
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	8.909	0.000	0.000
y	0.000	17.350	0.000
z	0.000	0.000	26.219

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HF/cc-pVDZ

States and conformations

	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 C12H10 (biphenyl)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)