CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-462.217497
Energy at 298.15K	-462.227218
HF Energy	-460.346515
Nuclear repulsion energy	599.116901

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=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3070	0.00
2	A	3220	3054	0.00
3	A	3205	3040	0.00
4	A	1656	1571	0.00
5	A	1542	1462	0.00
6	A	1327	1259	0.00
7	A	1204	1142	0.00
8	A	1052	998	0.00
9	A	1014	962	0.00
10	A	915	868	0.00
11	A	837	794	0.00
12	A	753	714	0.00
13	A	403	383	0.00
14	A	310	294	0.00
15	A	68	65	0.00
16	B₁	3236	3069	32.65
17	B₁	3217	3052	9.73
18	B₁	3203	3038	9.09
19	B₁	1647	1562	7.00
20	B₁	1508	1431	28.90
21	B₁	1199	1138	0.75
22	B₁	1067	1012	3.02
23	B₁	1021	968	5.69
24	B₁	1009	957	2.14
25	B₁	910	864	0.53
26	B₁	835	792	0.30
27	B₁	613	582	6.07
28	B₁	391	370	0.36
29	B₂	3226	3060	36.57
30	B₂	3210	3045	0.32
31	B₂	1618	1535	3.20
32	B₂	1477	1401	5.16
33	B₂	1437	1363	4.42
34	B₂	1319	1251	3.14
35	B₂	1181	1120	0.01
36	B₂	1098	1042	8.05
37	B₂	900	854	0.04
38	B₂	889	843	0.86
39	B₂	745	706	19.23
40	B₂	633	600	0.83
41	B₂	575	546	4.88
42	B₂	472	448	0.63
43	B₂	265	252	0.07
44	B₂	116	110	0.12
45	B₃	3225	3059	7.93
46	B₃	3207	3042	0.19
47	B₃	1633	1550	0.17
48	B₃	1484	1408	1.84
49	B₃	1457	1382	0.00
50	B₃	1339	1270	0.06
51	B₃	1181	1120	0.00
52	B₃	1105	1048	1.02
53	B₃	902	855	0.00
54	B₃	880	834	1.64
55	B₃	725	687	129.30
56	B₃	620	588	0.31
57	B₃	552	523	7.29
58	B₃	462	438	3.40
59	B₃	348	330	0.29
60	B₃	92	87	0.93

Unscaled Zero Point Vibrational Energy (zpe) 39482.8 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 37453.4 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 MP2=FULL/6-311G**

A	B	C
0.09493	0.01819	0.01604

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.739
C2	0.000	0.000	-0.739
C3	-0.467	1.115	1.453
C4	0.467	-1.115	1.453
C5	-0.467	-1.115	-1.453
C6	0.467	1.115	-1.453
C7	-0.464	1.116	2.850
C8	0.464	-1.116	2.850
C9	-0.464	-1.116	-2.850
C10	0.464	1.116	-2.850
C11	0.000	0.000	3.552
C12	0.000	0.000	-3.552
H13	-0.853	1.972	0.908
H14	0.853	-1.972	0.908
H15	-0.853	-1.972	-0.908
H16	0.853	1.972	-0.908
H17	-0.835	1.983	3.389
H18	0.835	-1.983	3.389
H19	-0.835	-1.983	-3.389
H20	0.835	1.983	-3.389
H21	0.000	0.000	4.638
H22	0.000	0.000	-4.638

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		1.4774	1.4045	1.4045	2.5033	2.5033	2.4325	2.4325	3.7864	3.7864	2.8134	4.2908	2.1555	2.1555	2.7071	2.7071	3.4139	3.4139	4.6550	4.6550	3.8992	5.3766
C2	1.4774		2.5033	2.5033	1.4045	1.4045	3.7864	3.7864	2.4325	2.4325	4.2908	2.8134	2.7071	2.7071	2.1555	2.1555	4.6550	4.6550	3.4139	3.4139	5.3766	3.8992
C3	1.4045	2.5033		2.4183	3.6638	3.0529	1.3964	2.7922	4.8470	4.4025	2.4222	5.1493	1.0868	3.4020	3.9060	2.8375	2.1532	3.8784	5.7606	5.0890	3.4065	6.2100
C4	1.4045	2.5033	2.4183		3.0529	3.6638	2.7922	1.3964	4.4025	4.8470	2.4222	5.1493	3.4020	1.0868	2.8375	3.9060	3.8784	2.1532	5.0890	5.7606	3.4065	6.2100
C5	2.5033	1.4045	3.6638	3.0529		2.4183	4.8470	4.4025	1.3964	2.7922	5.1493	2.4222	3.9060	2.8375	1.0868	3.4020	5.7606	5.0890	2.1532	3.8784	6.2100	3.4065
C6	2.5033	1.4045	3.0529	3.6638	2.4183		4.4025	4.8470	2.7922	1.3964	5.1493	2.4222	2.8375	3.9060	3.4020	1.0868	5.0890	5.7606	3.8784	2.1532	6.2100	3.4065
C7	2.4325	3.7864	1.3964	2.7922	4.8470	4.4025		2.4175	6.1207	5.7744	1.3980	6.5148	2.1576	3.8787	4.8792	4.0726	1.0863	3.4032	6.9760	6.4314	2.1585	7.5845
C8	2.4325	3.7864	2.7922	1.3964	4.4025	4.8470	2.4175		5.7744	6.1207	1.3980	6.5148	3.8787	2.1576	4.0726	4.8792	3.4032	1.0863	6.4314	6.9760	2.1585	7.5845
C9	3.7864	2.4325	4.8470	4.4025	1.3964	2.7922	6.1207	5.7744		2.4175	6.5148	1.3980	4.8792	4.0726	2.1576	3.8787	6.9760	6.4314	1.0863	3.4032	7.5845	2.1585
C10	3.7864	2.4325	4.4025	4.8470	2.7922	1.3964	5.7744	6.1207	2.4175		6.5148	1.3980	4.0726	4.8792	3.8787	2.1576	6.4314	6.9760	3.4032	1.0863	7.5845	2.1585
C11	2.8134	4.2908	2.4222	2.4222	5.1493	5.1493	1.3980	1.3980	6.5148	6.5148		7.1041	3.4074	3.4074	4.9505	4.9505	2.1576	2.1576	7.2671	7.2671	1.0859	8.1900
C12	4.2908	2.8134	5.1493	5.1493	2.4222	2.4222	6.5148	6.5148	1.3980	1.3980	7.1041		4.9505	4.9505	3.4074	3.4074	7.2671	7.2671	2.1576	2.1576	8.1900	1.0859
H13	2.1555	2.7071	1.0868	3.4020	3.9060	2.8375	2.1576	3.8787	4.8792	4.0726	3.4074	4.9505		4.2978	4.3424	2.4913	2.4817	4.9649	5.8403	4.6166	4.3049	5.9475
H14	2.1555	2.7071	3.4020	1.0868	2.8375	3.9060	3.8787	2.1576	4.0726	4.8792	3.4074	4.9505	4.2978		2.4913	4.3424	4.9649	2.4817	4.6166	5.8403	4.3049	5.9475
H15	2.7071	2.1555	3.9060	2.8375	1.0868	3.4020	4.8792	4.0726	2.1576	3.8787	4.9505	3.4074	4.3424	2.4913		4.2978	5.8403	4.6166	2.4817	4.9649	5.9475	4.3049
H16	2.7071	2.1555	2.8375	3.9060	3.4020	1.0868	4.0726	4.8792	3.8787	2.1576	4.9505	3.4074	2.4913	4.3424	4.2978		4.6166	5.8403	4.9649	2.4817	5.9475	4.3049
H17	3.4139	4.6550	2.1532	3.8784	5.7606	5.0890	1.0863	3.4032	6.9760	6.4314	2.1576	7.2671	2.4817	4.9649	5.8403	4.6166		4.3029	7.8535	6.9812	2.4875	8.3106
H18	3.4139	4.6550	3.8784	2.1532	5.0890	5.7606	3.4032	1.0863	6.4314	6.9760	2.1576	7.2671	4.9649	2.4817	4.6166	5.8403	4.3029		6.9812	7.8535	2.4875	8.3106
H19	4.6550	3.4139	5.7606	5.0890	2.1532	3.8784	6.9760	6.4314	1.0863	3.4032	7.2671	2.1576	5.8403	4.6166	2.4817	4.9649	7.8535	6.9812		4.3029	8.3106	2.4875
H20	4.6550	3.4139	5.0890	5.7606	3.8784	2.1532	6.4314	6.9760	3.4032	1.0863	7.2671	2.1576	4.6166	5.8403	4.9649	2.4817	6.9812	7.8535	4.3029		8.3106	2.4875
H21	3.8992	5.3766	3.4065	3.4065	6.2100	6.2100	2.1585	2.1585	7.5845	7.5845	1.0859	8.1900	4.3049	4.3049	5.9475	5.9475	2.4875	2.4875	8.3106	8.3106		9.2759
H22	5.3766	3.8992	6.2100	6.2100	3.4065	3.4065	7.5845	7.5845	2.1585	2.1585	8.1900	1.0859	5.9475	5.9475	4.3049	4.3049	8.3106	8.3106	2.4875	2.4875	9.2759

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.581	C1	C2	C6	120.581
C1	C3	C7	120.564	C1	C3	H13	119.272
C1	C4	C8	120.564	C1	C4	H14	119.272
C2	C1	C3	120.581	C2	C1	C4	120.581
C2	C5	C9	120.564	C2	C5	H15	119.272
C2	C6	C10	120.564	C2	C6	H16	119.272
C3	C1	C4	118.838	C3	C7	C11	120.180
C3	C7	H17	119.774	C4	C8	C11	120.180
C4	C8	H18	119.774	C5	C2	C6	118.838
C5	C9	C12	120.180	C5	C9	H19	119.774
C6	C10	C12	120.180	C6	C10	H20	119.774
C7	C3	H13	120.150	C7	C11	C8	119.675
C7	C11	H21	120.163	C8	C4	H14	120.150
C8	C11	H21	120.163	C9	C5	H15	120.150
C9	C12	C10	119.675	C9	C12	H22	120.163
C10	C6	H16	120.150	C10	C12	H22	120.163
C11	C7	H17	120.043	C11	C8	H18	120.043
C12	C9	H19	120.043	C12	C10	H20	120.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)