CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-458.729228
Energy at 298.15K	-458.739268
HF Energy	-457.680937
Nuclear repulsion energy	595.332260

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3071	0.00
2	A	3195	3050	0.00
3	A	3181	3036	0.00
4	A	1606	1533	0.00
5	A	1541	1471	0.00
6	A	1308	1248	0.00
7	A	1247	1190	0.00
8	A	1058	1010	0.00
9	A	1023	977	0.00
10	A	923	881	0.00
11	A	842	804	0.00
12	A	764	729	0.00
13	A	420	401	0.00
14	A	310	296	0.00
15	A	58	55	0.00
16	B₁	3217	3070	32.19
17	B₁	3193	3048	8.94
18	B₁	3179	3034	10.08
19	B₁	1600	1527	6.33
20	B₁	1528	1459	33.79
21	B₁	1246	1189	1.18
22	B₁	1073	1024	1.22
23	B₁	1055	1007	8.37
24	B₁	994	949	0.56
25	B₁	920	878	0.40
26	B₁	836	798	0.35
27	B₁	650	620	4.70
28	B₁	411	392	0.23
29	B₂	3203	3058	34.01
30	B₂	3184	3039	0.14
31	B₂	1576	1505	5.35
32	B₂	1482	1415	9.21
33	B₂	1376	1314	3.34
34	B₂	1303	1244	0.88
35	B₂	1239	1183	0.11
36	B₂	1095	1045	4.05
37	B₂	926	884	0.15
38	B₂	887	847	0.38
39	B₂	760	725	21.60
40	B₂	683	652	6.72
41	B₂	657	628	0.14
42	B₂	545	520	4.88
43	B₂	278	265	0.17
44	B₂	111	106	0.16
45	B₃	3203	3057	9.55
46	B₃	3181	3036	0.66
47	B₃	1584	1512	0.33
48	B₃	1501	1432	2.76
49	B₃	1393	1330	0.10
50	B₃	1316	1257	0.01
51	B₃	1241	1184	0.00
52	B₃	1110	1060	0.41
53	B₃	926	884	0.06
54	B₃	879	839	1.30
55	B₃	734	701	124.58
56	B₃	684	653	16.87
57	B₃	649	620	0.12
58	B₃	516	493	11.17
59	B₃	350	334	0.11
60	B₃	92	88	0.90

Unscaled Zero Point Vibrational Energy (zpe) 39628.7 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 37825.6 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 MP2/3-21G

A	B	C
0.09381	0.01782	0.01594

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

Geometric Data calculated at MP2/3-21G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.747
C2	0.000	0.000	-0.747
C3	-0.529	1.096	1.463
C4	0.529	-1.096	1.463
C5	-0.529	-1.096	-1.463
C6	0.529	1.096	-1.463
C7	-0.527	1.097	2.868
C8	0.527	-1.097	2.868
C9	-0.527	-1.097	-2.868
C10	0.527	1.097	-2.868
C11	0.000	0.000	3.575
C12	0.000	0.000	-3.575
H13	-0.958	1.933	0.915
H14	0.958	-1.933	0.915
H15	-0.958	-1.933	-0.915
H16	0.958	1.933	-0.915
H17	-0.943	1.943	3.409
H18	0.943	-1.943	3.409
H19	-0.943	-1.943	-3.409
H20	0.943	1.943	-3.409
H21	0.000	0.000	4.662
H22	0.000	0.000	-4.662

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		1.4934	1.4122	1.4122	2.5229	2.5229	2.4459	2.4459	3.8144	3.8144	2.8285	4.3219	2.1638	2.1638	2.7233	2.7233	3.4285	3.4285	4.6838	4.6838	3.9154	5.4088
C2	1.4934		2.5229	2.5229	1.4122	1.4122	3.8144	3.8144	2.4459	2.4459	4.3219	2.8285	2.7233	2.7233	2.1638	2.1638	4.6838	4.6838	3.4285	3.4285	5.4088	3.9154
C3	1.4122	2.5229		2.4338	3.6562	3.1120	1.4052	2.8102	4.8549	4.4587	2.4374	5.1833	1.0883	3.4182	3.8749	2.9275	2.1625	3.8973	5.7575	5.1603	3.4225	6.2450
C4	1.4122	2.5229	2.4338		3.1120	3.6562	2.8102	1.4052	4.4587	4.8549	2.4374	5.1833	3.4182	1.0883	2.9275	3.8749	3.8973	2.1625	5.1603	5.7575	3.4225	6.2450
C5	2.5229	1.4122	3.6562	3.1120		2.4338	4.8549	4.4587	1.4052	2.8102	5.1833	2.4374	3.8749	2.9275	1.0883	3.4182	5.7575	5.1603	2.1625	3.8973	6.2450	3.4225
C6	2.5229	1.4122	3.1120	3.6562	2.4338		4.4587	4.8549	2.8102	1.4052	5.1833	2.4374	2.9275	3.8749	3.4182	1.0883	5.1603	5.7575	3.8973	2.1625	6.2450	3.4225
C7	2.4459	3.8144	1.4052	2.8102	4.8549	4.4587		2.4334	6.1418	5.8331	1.4071	6.5575	2.1677	3.8983	4.8663	4.1501	1.0872	3.4195	6.9874	6.5032	2.1673	7.6282
C8	2.4459	3.8144	2.8102	1.4052	4.4587	4.8549	2.4334		5.8331	6.1418	1.4071	6.5575	3.8983	2.1677	4.1501	4.8663	3.4195	1.0872	6.5032	6.9874	2.1673	7.6282
C9	3.8144	2.4459	4.8549	4.4587	1.4052	2.8102	6.1418	5.8331		2.4334	6.5575	1.4071	4.8663	4.1501	2.1677	3.8983	6.9874	6.5032	1.0872	3.4195	7.6282	2.1673
C10	3.8144	2.4459	4.4587	4.8549	2.8102	1.4052	5.8331	6.1418	2.4334		6.5575	1.4071	4.1501	4.8663	3.8983	2.1677	6.5032	6.9874	3.4195	1.0872	7.6282	2.1673
C11	2.8285	4.3219	2.4374	2.4374	5.1833	5.1833	1.4071	1.4071	6.5575	6.5575		7.1504	3.4246	3.4246	4.9819	4.9819	2.1660	2.1660	7.3109	7.3109	1.0869	8.2373
C12	4.3219	2.8285	5.1833	5.1833	2.4374	2.4374	6.5575	6.5575	1.4071	1.4071	7.1504		4.9819	4.9819	3.4246	3.4246	7.3109	7.3109	2.1660	2.1660	8.2373	1.0869
H13	2.1638	2.7233	1.0883	3.4182	3.8749	2.9275	2.1677	3.8983	4.8663	4.1501	3.4246	4.9819		4.3144	4.2774	2.6500	2.4941	4.9855	5.8075	4.7243	4.3232	5.9802
H14	2.1638	2.7233	3.4182	1.0883	2.9275	3.8749	3.8983	2.1677	4.1501	4.8663	3.4246	4.9819	4.3144		2.6500	4.2774	4.9855	2.4941	4.7243	5.8075	4.3232	5.9802
H15	2.7233	2.1638	3.8749	2.9275	1.0883	3.4182	4.8663	4.1501	2.1677	3.8983	4.9819	3.4246	4.2774	2.6500		4.3144	5.8075	4.7243	2.4941	4.9855	5.9802	4.3232
H16	2.7233	2.1638	2.9275	3.8749	3.4182	1.0883	4.1501	4.8663	3.8983	2.1677	4.9819	3.4246	2.6500	4.2774	4.3144		4.7243	5.8075	4.9855	2.4941	5.9802	4.3232
H17	3.4285	4.6838	2.1625	3.8973	5.7575	5.1603	1.0872	3.4195	6.9874	6.5032	2.1660	7.3109	2.4941	4.9855	5.8075	4.7243		4.3194	7.8484	7.0750	2.4967	8.3555
H18	3.4285	4.6838	3.8973	2.1625	5.1603	5.7575	3.4195	1.0872	6.5032	6.9874	2.1660	7.3109	4.9855	2.4941	4.7243	5.8075	4.3194		7.0750	7.8484	2.4967	8.3555
H19	4.6838	3.4285	5.7575	5.1603	2.1625	3.8973	6.9874	6.5032	1.0872	3.4195	7.3109	2.1660	5.8075	4.7243	2.4941	4.9855	7.8484	7.0750		4.3194	8.3555	2.4967
H20	4.6838	3.4285	5.1603	5.7575	3.8973	2.1625	6.5032	6.9874	3.4195	1.0872	7.3109	2.1660	4.7243	5.8075	4.9855	2.4941	7.0750	7.8484	4.3194		8.3555	2.4967
H21	3.9154	5.4088	3.4225	3.4225	6.2450	6.2450	2.1673	2.1673	7.6282	7.6282	1.0869	8.2373	4.3232	4.3232	5.9802	5.9802	2.4967	2.4967	8.3555	8.3555		9.3241
H22	5.4088	3.9154	6.2450	6.2450	3.4225	3.4225	7.6282	7.6282	2.1673	2.1673	8.2373	1.0869	5.9802	5.9802	4.3232	4.3232	8.3555	8.3555	2.4967	2.4967	9.3241

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.491	C1	C2	C6	120.491
C1	C3	C7	120.482	C1	C3	H13	119.276
C1	C4	C8	120.482	C1	C4	H14	119.276
C2	C1	C3	120.491	C2	C1	C4	120.491
C2	C5	C9	120.482	C2	C5	H15	119.276
C2	C6	C10	120.482	C2	C6	H16	119.276
C3	C1	C4	119.018	C3	C7	C11	120.158
C3	C7	H17	119.834	C4	C8	C11	120.158
C4	C8	H18	119.834	C5	C2	C6	119.018
C5	C9	C12	120.158	C5	C9	H19	119.834
C6	C10	C12	120.158	C6	C10	H20	119.834
C7	C3	H13	120.230	C7	C11	C8	119.700
C7	C11	H21	120.150	C8	C4	H14	120.230
C8	C11	H21	120.150	C9	C5	H15	120.230
C9	C12	C10	119.700	C9	C12	H22	120.150
C10	C6	H16	120.230	C10	C12	H22	120.150
C11	C7	H17	120.006	C11	C8	H18	120.006
C12	C9	H19	120.006	C12	C10	H20	120.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)