CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-463.023299
Energy at 298.15K	-463.033174
HF Energy	-463.023299
Nuclear repulsion energy	596.522521

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3100	0.00
2	A	3141	3087	0.00
3	A	3124	3070	0.00
4	A	1609	1582	0.00
5	A	1509	1483	0.00
6	A	1285	1263	0.00
7	A	1191	1171	0.00
8	A	1034	1016	0.00
9	A	997	980	0.00
10	A	946	930	0.00
11	A	828	814	0.00
12	A	742	730	0.00
13	A	406	399	0.00
14	A	310	305	0.00
15	A	61	60	0.00
16	B₁	3153	3099	45.78
17	B₁	3138	3084	38.11
18	B₁	3123	3069	7.48
19	B₁	1613	1586	14.64
20	B₁	1486	1461	21.95
21	B₁	1182	1162	0.29
22	B₁	1047	1029	3.19
23	B₁	1003	986	8.44
24	B₁	992	975	0.00
25	B₁	945	929	0.76
26	B₁	828	813	0.48
27	B₁	610	600	7.45
28	B₁	399	392	0.44
29	B₂	3147	3093	69.20
30	B₂	3131	3077	6.96
31	B₂	1577	1550	2.74
32	B₂	1434	1410	5.16
33	B₂	1354	1331	0.04
34	B₂	1294	1272	2.28
35	B₂	1164	1144	0.01
36	B₂	1083	1065	8.68
37	B₂	963	947	0.01
38	B₂	904	888	1.02
39	B₂	766	753	7.55
40	B₂	688	676	11.03
41	B₂	626	615	0.05
42	B₂	538	529	3.07
43	B₂	260	256	0.02
44	B₂	121	119	0.12
45	B₃	3145	3091	12.49
46	B₃	3129	3075	0.01
47	B₃	1592	1564	0.13
48	B₃	1460	1435	0.81
49	B₃	1346	1323	0.03
50	B₃	1323	1300	0.04
51	B₃	1163	1143	0.00
52	B₃	1087	1069	0.86
53	B₃	964	947	0.04
54	B₃	887	872	1.99
55	B₃	725	713	83.63
56	B₃	689	677	58.47
57	B₃	614	604	0.00
58	B₃	487	479	7.80
59	B₃	357	351	0.45
60	B₃	85	84	0.90

Unscaled Zero Point Vibrational Energy (zpe) 38981.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 38311.0 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 B97D3/6-31+G**

A	B	C
0.09445	0.01807	0.01577

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

Geometric Data calculated at B97D3/6-31+G**

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	-0.414	1.139	1.467
C4	0.414	-1.139	1.467
C5	-0.414	-1.139	-1.467
C6	0.414	1.139	-1.467
C7	-0.413	1.139	2.867
C8	0.413	-1.139	2.867
C9	-0.413	-1.139	-2.867
C10	0.413	1.139	-2.867
C11	0.000	0.000	3.574
C12	0.000	0.000	-3.574
H13	-0.763	2.018	0.925
H14	0.763	-2.018	0.925
H15	-0.763	-2.018	-0.925
H16	0.763	2.018	-0.925
H17	-0.745	2.027	3.407
H18	0.745	-2.027	3.407
H19	-0.745	-2.027	-3.407
H20	0.745	2.027	-3.407
H21	0.000	0.000	4.664
H22	0.000	0.000	-4.664

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		1.4850	1.4114	1.4114	2.5195	2.5195	2.4459	2.4459	3.8076	3.8076	2.8316	4.3166	2.1649	2.1649	2.7267	2.7267	3.4293	3.4293	4.6774	4.6774	3.9216	5.4066
C2	1.4850		2.5195	2.5195	1.4114	1.4114	3.8076	3.8076	2.4459	2.4459	4.3166	2.8316	2.7267	2.7267	2.1649	2.1649	4.6774	4.6774	3.4293	3.4293	5.4066	3.9216
C3	1.4114	2.5195		2.4229	3.7135	3.0477	1.4005	2.7989	4.8960	4.4119	2.4308	5.1843	1.0899	3.4117	3.9758	2.8069	2.1592	3.8891	5.8205	5.0873	3.4192	6.2492
C4	1.4114	2.5195	2.4229		3.0477	3.7135	2.7989	1.4005	4.4119	4.8960	2.4308	5.1843	3.4117	1.0899	2.8069	3.9758	3.8891	2.1592	5.0873	5.8205	3.4192	6.2492
C5	2.5195	1.4114	3.7135	3.0477		2.4229	4.8960	4.4119	1.4005	2.7989	5.1843	2.4308	3.9758	2.8069	1.0899	3.4117	5.8205	5.0873	2.1592	3.8891	6.2492	3.4192
C6	2.5195	1.4114	3.0477	3.7135	2.4229		4.4119	4.8960	2.7989	1.4005	5.1843	2.4308	2.8069	3.9758	3.4117	1.0899	5.0873	5.8205	3.8891	2.1592	6.2492	3.4192
C7	2.4459	3.8076	1.4005	2.7989	4.8960	4.4119		2.4237	6.1704	5.7934	1.4030	6.5542	2.1597	3.8885	4.9470	4.0666	1.0903	3.4140	7.0352	6.4412	2.1674	7.6281
C8	2.4459	3.8076	2.7989	1.4005	4.4119	4.8960	2.4237		5.7934	6.1704	1.4030	6.5542	3.8885	2.1597	4.0666	4.9470	3.4140	1.0903	6.4412	7.0352	2.1674	7.6281
C9	3.8076	2.4459	4.8960	4.4119	1.4005	2.7989	6.1704	5.7934		2.4237	6.5542	1.4030	4.9470	4.0666	2.1597	3.8885	7.0352	6.4412	1.0903	3.4140	7.6281	2.1674
C10	3.8076	2.4459	4.4119	4.8960	2.7989	1.4005	5.7934	6.1704	2.4237		6.5542	1.4030	4.0666	4.9470	3.8885	2.1597	6.4412	7.0352	3.4140	1.0903	7.6281	2.1674
C11	2.8316	4.3166	2.4308	2.4308	5.1843	5.1843	1.4030	1.4030	6.5542	6.5542		7.1482	3.4160	3.4160	4.9899	4.9899	2.1657	2.1657	7.3071	7.3071	1.0899	8.2382
C12	4.3166	2.8316	5.1843	5.1843	2.4308	2.4308	6.5542	6.5542	1.4030	1.4030	7.1482		4.9899	4.9899	3.4160	3.4160	7.3071	7.3071	2.1657	2.1657	8.2382	1.0899
H13	2.1649	2.7267	1.0899	3.4117	3.9758	2.8069	2.1597	3.8885	4.9470	4.0666	3.4160	4.9899		4.3143	4.4397	2.3985	2.4814	4.9787	5.9265	4.5871	4.3164	5.9912
H14	2.1649	2.7267	3.4117	1.0899	2.8069	3.9758	3.8885	2.1597	4.0666	4.9470	3.4160	4.9899	4.3143		2.3985	4.4397	4.9787	2.4814	4.5871	5.9265	4.3164	5.9912
H15	2.7267	2.1649	3.9758	2.8069	1.0899	3.4117	4.9470	4.0666	2.1597	3.8885	4.9899	3.4160	4.4397	2.3985		4.3143	5.9265	4.5871	2.4814	4.9787	5.9912	4.3164
H16	2.7267	2.1649	2.8069	3.9758	3.4117	1.0899	4.0666	4.9470	3.8885	2.1597	4.9899	3.4160	2.3985	4.4397	4.3143		4.5871	5.9265	4.9787	2.4814	5.9912	4.3164
H17	3.4293	4.6774	2.1592	3.8891	5.8205	5.0873	1.0903	3.4140	7.0352	6.4412	2.1657	7.3071	2.4814	4.9787	5.9265	4.5871		4.3184	7.9278	6.9745	2.4986	8.3546
H18	3.4293	4.6774	3.8891	2.1592	5.0873	5.8205	3.4140	1.0903	6.4412	7.0352	2.1657	7.3071	4.9787	2.4814	4.5871	5.9265	4.3184		6.9745	7.9278	2.4986	8.3546
H19	4.6774	3.4293	5.8205	5.0873	2.1592	3.8891	7.0352	6.4412	1.0903	3.4140	7.3071	2.1657	5.9265	4.5871	2.4814	4.9787	7.9278	6.9745		4.3184	8.3546	2.4986
H20	4.6774	3.4293	5.0873	5.8205	3.8891	2.1592	6.4412	7.0352	3.4140	1.0903	7.3071	2.1657	4.5871	5.9265	4.9787	2.4814	6.9745	7.9278	4.3184		8.3546	2.4986
H21	3.9216	5.4066	3.4192	3.4192	6.2492	6.2492	2.1674	2.1674	7.6281	7.6281	1.0899	8.2382	4.3164	4.3164	5.9912	5.9912	2.4986	2.4986	8.3546	8.3546		9.3281
H22	5.4066	3.9216	6.2492	6.2492	3.4192	3.4192	7.6281	7.6281	2.1674	2.1674	8.2382	1.0899	5.9912	5.9912	4.3164	4.3164	8.3546	8.3546	2.4986	2.4986	9.3281

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.918	C1	C2	C6	120.918
C1	C3	C7	120.942	C1	C3	H13	119.211
C1	C4	C8	120.942	C1	C4	H14	119.211
C2	C1	C3	120.918	C2	C1	C4	120.918
C2	C5	C9	120.942	C2	C5	H15	119.211
C2	C6	C10	120.942	C2	C6	H16	119.211
C3	C1	C4	118.164	C3	C7	C11	120.216
C3	C7	H17	119.796	C4	C8	C11	120.216
C4	C8	H18	119.796	C5	C2	C6	118.164
C5	C9	C12	120.216	C5	C9	H19	119.796
C6	C10	C12	120.216	C6	C10	H20	119.796
C7	C3	H13	119.831	C7	C11	C8	119.522
C7	C11	H21	120.239	C8	C4	H14	119.831
C8	C11	H21	120.239	C9	C5	H15	119.831
C9	C12	C10	119.522	C9	C12	H22	120.239
C10	C6	H16	119.831	C10	C12	H22	120.239
C11	C7	H17	119.989	C11	C8	H18	119.989
C12	C9	H19	119.989	C12	C10	H20	119.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.541
2	C	0.541
3	C	-0.190
4	C	-0.190
5	C	-0.190
6	C	-0.190
7	C	-0.352
8	C	-0.352
9	C	-0.352
10	C	-0.352
11	C	-0.114
12	C	-0.114
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.129
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.134
21	H	0.133
22	H	0.133

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	-64.211	0.000
z	0.000	0.000	-62.690

Traceless
	x	y	z
x	-12.185	0.000	0.000
y	0.000	4.952	0.000
z	0.000	0.000	7.233

Polar
3z²-r²	14.466
x²-y²	-11.424
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	12.534	0.000	0.000
y	0.000	20.567	0.000
z	0.000	0.000	31.994

<r²> (average value of r²) Å²

<r²>	652.073
(<r²>)^1/2	25.536

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)