CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-461.871391
Energy at 298.15K	-461.881371
HF Energy	-460.252215
Nuclear repulsion energy	600.054474

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3057	0.00
2	A	3243	3043	0.00
3	A	3227	3028	0.00
4	A	1723	1616	0.00
5	A	1596	1498	0.00
6	A	1352	1268	0.00
7	A	1247	1170	0.00
8	A	1084	1017	0.00
9	A	1038	974	0.00
10	A	930	873	0.00
11	A	860	807	0.00
12	A	771	723	0.00
13	A	418	392	0.00
14	A	317	297	0.00
15	A	70	66	0.00
16	B₁	3257	3056	34.74
17	B₁	3239	3040	20.36
18	B₁	3226	3027	8.70
19	B₁	1712	1607	10.04
20	B₁	1566	1469	37.06
21	B₁	1241	1164	0.92
22	B₁	1099	1031	3.53
23	B₁	1049	984	3.36
24	B₁	1032	968	2.96
25	B₁	926	869	0.51
26	B₁	855	803	0.35
27	B₁	632	593	6.29
28	B₁	408	383	0.25
29	B₂	3249	3048	43.91
30	B₂	3233	3034	1.83
31	B₂	1678	1574	4.19
32	B₂	1508	1415	11.64
33	B₂	1380	1295	1.83
34	B₂	1303	1223	0.83
35	B₂	1211	1136	0.11
36	B₂	1134	1064	6.76
37	B₂	921	864	0.23
38	B₂	902	846	0.40
39	B₂	768	721	16.78
40	B₂	654	614	1.12
41	B₂	623	585	2.23
42	B₂	528	495	1.42
43	B₂	275	258	0.07
44	B₂	123	115	0.10
45	B₃	3247	3047	9.43
46	B₃	3230	3031	0.07
47	B₃	1694	1590	0.17
48	B₃	1538	1443	2.03
49	B₃	1385	1300	0.03
50	B₃	1321	1239	0.03
51	B₃	1212	1138	0.00
52	B₃	1139	1069	0.60
53	B₃	921	864	0.15
54	B₃	894	838	1.25
55	B₃	745	699	125.39
56	B₃	639	600	0.26
57	B₃	610	572	2.15
58	B₃	498	467	5.59
59	B₃	362	340	0.09
60	B₃	96	90	0.72

Unscaled Zero Point Vibrational Energy (zpe) 40195.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 37715.3 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 MP3=FULL/6-31G*

A	B	C
0.09553	0.01823	0.01603

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.743
C2	0.000	0.000	-0.743
C3	-0.461	1.111	1.460
C4	0.461	-1.111	1.460
C5	-0.461	-1.111	-1.460
C6	0.461	1.111	-1.460
C7	-0.460	1.112	2.852
C8	0.460	-1.112	2.852
C9	-0.460	-1.112	-2.852
C10	0.460	1.112	-2.852
C11	0.000	0.000	3.553
C12	0.000	0.000	-3.553
H13	-0.848	1.970	0.919
H14	0.848	-1.970	0.919
H15	-0.848	-1.970	-0.919
H16	0.848	1.970	-0.919
H17	-0.821	1.983	3.392
H18	0.821	-1.983	3.392
H19	-0.821	-1.983	-3.392
H20	0.821	1.983	-3.392
H21	0.000	0.000	4.639
H22	0.000	0.000	-4.639

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		1.4864	1.4007	1.4007	2.5105	2.5105	2.4284	2.4284	3.7916	3.7916	2.8101	4.2966	2.1516	2.1516	2.7135	2.7135	3.4088	3.4088	4.6586	4.6586	3.8956	5.3821
C2	1.4864		2.5105	2.5105	1.4007	1.4007	3.7916	3.7916	2.4284	2.4284	4.2966	2.8101	2.7135	2.7135	2.1516	2.1516	4.6586	4.6586	3.4088	3.4088	5.3821	3.8956
C3	1.4007	2.5105		2.4066	3.6700	3.0623	1.3922	2.7806	4.8519	4.4097	2.4145	5.1558	1.0855	3.3910	3.9121	2.8482	2.1493	3.8664	5.7657	5.0933	3.3989	6.2165
C4	1.4007	2.5105	2.4066		3.0623	3.6700	2.7806	1.3922	4.4097	4.8519	2.4145	5.1558	3.3910	1.0855	2.8482	3.9121	3.8664	2.1493	5.0933	5.7657	3.3989	6.2165
C5	2.5105	1.4007	3.6700	3.0623		2.4066	4.8519	4.4097	1.3922	2.7806	5.1558	2.4145	3.9121	2.8482	1.0855	3.3910	5.7657	5.0933	2.1493	3.8664	6.2165	3.3989
C6	2.5105	1.4007	3.0623	3.6700	2.4066		4.4097	4.8519	2.7806	1.3922	5.1558	2.4145	2.8482	3.9121	3.3910	1.0855	5.0933	5.7657	3.8664	2.1493	6.2165	3.3989
C7	2.4284	3.7916	1.3922	2.7806	4.8519	4.4097		2.4073	6.1229	5.7784	1.3929	6.5177	2.1498	3.8658	4.8860	4.0833	1.0858	3.3928	6.9782	6.4332	2.1542	7.5872
C8	2.4284	3.7916	2.7806	1.3922	4.4097	4.8519	2.4073		5.7784	6.1229	1.3929	6.5177	3.8658	2.1498	4.0833	4.8860	3.3928	1.0858	6.4332	6.9782	2.1542	7.5872
C9	3.7916	2.4284	4.8519	4.4097	1.3922	2.7806	6.1229	5.7784		2.4073	6.5177	1.3929	4.8860	4.0833	2.1498	3.8658	6.9782	6.4332	1.0858	3.3928	7.5872	2.1542
C10	3.7916	2.4284	4.4097	4.8519	2.7806	1.3922	5.7784	6.1229	2.4073		6.5177	1.3929	4.0833	4.8860	3.8658	2.1498	6.4332	6.9782	3.3928	1.0858	7.5872	2.1542
C11	2.8101	4.2966	2.4145	2.4145	5.1558	5.1558	1.3929	1.3929	6.5177	6.5177		7.1067	3.3965	3.3965	4.9603	4.9603	2.1521	2.1521	7.2690	7.2690	1.0855	8.1922
C12	4.2966	2.8101	5.1558	5.1558	2.4145	2.4145	6.5177	6.5177	1.3929	1.3929	7.1067		4.9603	4.9603	3.3965	3.3965	7.2690	7.2690	2.1521	2.1521	8.1922	1.0855
H13	2.1516	2.7135	1.0855	3.3910	3.9121	2.8482	2.1498	3.8658	4.8860	4.0833	3.3965	4.9603		4.2888	4.3471	2.5019	2.4724	4.9516	5.8487	4.6230	4.2933	5.9576
H14	2.1516	2.7135	3.3910	1.0855	2.8482	3.9121	3.8658	2.1498	4.0833	4.8860	3.3965	4.9603	4.2888		2.5019	4.3471	4.9516	2.4724	4.6230	5.8487	4.2933	5.9576
H15	2.7135	2.1516	3.9121	2.8482	1.0855	3.3910	4.8860	4.0833	2.1498	3.8658	4.9603	3.3965	4.3471	2.5019		4.2888	5.8487	4.6230	2.4724	4.9516	5.9576	4.2933
H16	2.7135	2.1516	2.8482	3.9121	3.3910	1.0855	4.0833	4.8860	3.8658	2.1498	4.9603	3.3965	2.5019	4.3471	4.2888		4.6230	5.8487	4.9516	2.4724	5.9576	4.2933
H17	3.4088	4.6586	2.1493	3.8664	5.7657	5.0933	1.0858	3.3928	6.9782	6.4332	2.1521	7.2690	2.4724	4.9516	5.8487	4.6230		4.2920	7.8574	6.9792	2.4821	8.3123
H18	3.4088	4.6586	3.8664	2.1493	5.0933	5.7657	3.3928	1.0858	6.4332	6.9782	2.1521	7.2690	4.9516	2.4724	4.6230	5.8487	4.2920		6.9792	7.8574	2.4821	8.3123
H19	4.6586	3.4088	5.7657	5.0933	2.1493	3.8664	6.9782	6.4332	1.0858	3.3928	7.2690	2.1521	5.8487	4.6230	2.4724	4.9516	7.8574	6.9792		4.2920	8.3123	2.4821
H20	4.6586	3.4088	5.0933	5.7657	3.8664	2.1493	6.4332	6.9782	3.3928	1.0858	7.2690	2.1521	4.6230	5.8487	4.9516	2.4724	6.9792	7.8574	4.2920		8.3123	2.4821
H21	3.8956	5.3821	3.3989	3.3989	6.2165	6.2165	2.1542	2.1542	7.5872	7.5872	1.0855	8.1922	4.2933	4.2933	5.9576	5.9576	2.4821	2.4821	8.3123	8.3123		9.2777
H22	5.3821	3.8956	6.2165	6.2165	3.3989	3.3989	7.5872	7.5872	2.1542	2.1542	8.1922	1.0855	5.9576	5.9576	4.2933	4.2933	8.3123	8.3123	2.4821	2.4821	9.2777

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.784	C1	C2	C6	120.784
C1	C3	C7	120.797	C1	C3	H13	119.323
C1	C4	C8	120.797	C1	C4	H14	119.323
C2	C1	C3	120.784	C2	C1	C4	120.784
C2	C5	C9	120.797	C2	C5	H15	119.323
C2	C6	C10	120.797	C2	C6	H16	119.323
C3	C1	C4	118.432	C3	C7	C11	120.206
C3	C7	H17	119.796	C4	C8	C11	120.206
C4	C8	H18	119.796	C5	C2	C6	118.432
C5	C9	C12	120.206	C5	C9	H19	119.796
C6	C10	C12	120.206	C6	C10	H20	119.796
C7	C3	H13	119.859	C7	C11	C8	119.563
C7	C11	H21	120.218	C8	C4	H14	119.859
C8	C11	H21	120.218	C9	C5	H15	119.859
C9	C12	C10	119.563	C9	C12	H22	120.218
C10	C6	H16	119.859	C10	C12	H22	120.218
C11	C7	H17	119.998	C11	C8	H18	119.998
C12	C9	H19	119.998	C12	C10	H20	119.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)