CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-461.200333
Energy at 298.15K
HF Energy	-460.086132
Nuclear repulsion energy	593.034198

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 CCD/6-31G

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G

A	B	C
0.09332	0.01774	0.01571

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

Geometric Data calculated at CCD/6-31G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.750
C2	0.000	0.000	-0.750
C3	-0.489	1.116	1.473
C4	0.489	-1.116	1.473
C5	-0.489	-1.116	-1.473
C6	0.489	1.116	-1.473
C7	-0.487	1.118	2.883
C8	0.487	-1.118	2.883
C9	-0.487	-1.118	-2.883
C10	0.487	1.118	-2.883
C11	0.000	0.000	3.592
C12	0.000	0.000	-3.592
H13	-0.891	1.976	0.927
H14	0.891	-1.976	0.927
H15	-0.891	-1.976	-0.927
H16	0.891	1.976	-0.927
H17	-0.873	1.986	3.426
H18	0.873	-1.986	3.426
H19	-0.873	-1.986	-3.426
H20	0.873	1.986	-3.426
H21	0.000	0.000	4.686
H22	0.000	0.000	-4.686

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		1.5009	1.4167	1.4167	2.5353	2.5353	2.4566	2.4566	3.8325	3.8325	2.8420	4.3428	2.1750	2.1750	2.7413	2.7413	3.4444	3.4444	4.7061	4.7061	3.9355	5.4364
C2	1.5009		2.5353	2.5353	1.4167	1.4167	3.8325	3.8325	2.4566	2.4566	4.3428	2.8420	2.7413	2.7413	2.1750	2.1750	4.7061	4.7061	3.4444	3.4444	5.4364	3.9355
C3	1.4167	2.5353		2.4376	3.6959	3.1037	1.4100	2.8170	4.8953	4.4635	2.4451	5.2097	1.0946	3.4301	3.9351	2.8993	2.1722	3.9108	5.8109	5.1583	3.4366	6.2781
C4	1.4167	2.5353	2.4376		3.1037	3.6959	2.8170	1.4100	4.4635	4.8953	2.4451	5.2097	3.4301	1.0946	2.8993	3.9351	3.9108	2.1722	5.1583	5.8109	3.4366	6.2781
C5	2.5353	1.4167	3.6959	3.1037		2.4376	4.8953	4.4635	1.4100	2.8170	5.2097	2.4451	3.9351	2.8993	1.0946	3.4301	5.8109	5.1583	2.1722	3.9108	6.2781	3.4366
C6	2.5353	1.4167	3.1037	3.6959	2.4376		4.4635	4.8953	2.8170	1.4100	5.2097	2.4451	2.8993	3.9351	3.4301	1.0946	5.1583	5.8109	3.9108	2.1722	6.2781	3.4366
C7	2.4566	3.8325	1.4100	2.8170	4.8953	4.4635		2.4398	6.1842	5.8472	1.4113	6.5890	2.1730	3.9113	4.9251	4.1417	1.0938	3.4324	7.0416	6.5116	2.1771	7.6664
C8	2.4566	3.8325	2.8170	1.4100	4.4635	4.8953	2.4398		5.8472	6.1842	1.4113	6.5890	3.9113	2.1730	4.1417	4.9251	3.4324	1.0938	6.5116	7.0416	2.1771	7.6664
C9	3.8325	2.4566	4.8953	4.4635	1.4100	2.8170	6.1842	5.8472		2.4398	6.5890	1.4113	4.9251	4.1417	2.1730	3.9113	7.0416	6.5116	1.0938	3.4324	7.6664	2.1771
C10	3.8325	2.4566	4.4635	4.8953	2.8170	1.4100	5.8472	6.1842	2.4398		6.5890	1.4113	4.1417	4.9251	3.9113	2.1730	6.5116	7.0416	3.4324	1.0938	7.6664	2.1771
C11	2.8420	4.3428	2.4451	2.4451	5.2097	5.2097	1.4113	1.4113	6.5890	6.5890		7.1848	3.4352	3.4352	5.0128	5.0128	2.1757	2.1757	7.3459	7.3459	1.0936	8.2784
C12	4.3428	2.8420	5.2097	5.2097	2.4451	2.4451	6.5890	6.5890	1.4113	1.4113	7.1848		5.0128	5.0128	3.4352	3.4352	7.3459	7.3459	2.1757	2.1757	8.2784	1.0936
H13	2.1750	2.7413	1.0946	3.4301	3.9351	2.8993	2.1730	3.9113	4.9251	4.1417	3.4352	5.0128		4.3355	4.3657	2.5727	2.4985	5.0051	5.8862	4.6974	4.3388	6.0175
H14	2.1750	2.7413	3.4301	1.0946	2.8993	3.9351	3.9113	2.1730	4.1417	4.9251	3.4352	5.0128	4.3355		2.5727	4.3657	5.0051	2.4985	4.6974	5.8862	4.3388	6.0175
H15	2.7413	2.1750	3.9351	2.8993	1.0946	3.4301	4.9251	4.1417	2.1730	3.9113	5.0128	3.4352	4.3657	2.5727		4.3355	5.8862	4.6974	2.4985	5.0051	6.0175	4.3388
H16	2.7413	2.1750	2.8993	3.9351	3.4301	1.0946	4.1417	4.9251	3.9113	2.1730	5.0128	3.4352	2.5727	4.3657	4.3355		4.6974	5.8862	5.0051	2.4985	6.0175	4.3388
H17	3.4444	4.7061	2.1722	3.9108	5.8109	5.1583	1.0938	3.4324	7.0416	6.5116	2.1757	7.3459	2.4985	5.0051	5.8862	4.6974		4.3385	7.9196	7.0708	2.5087	8.3969
H18	3.4444	4.7061	3.9108	2.1722	5.1583	5.8109	3.4324	1.0938	6.5116	7.0416	2.1757	7.3459	5.0051	2.4985	4.6974	5.8862	4.3385		7.0708	7.9196	2.5087	8.3969
H19	4.7061	3.4444	5.8109	5.1583	2.1722	3.9108	7.0416	6.5116	1.0938	3.4324	7.3459	2.1757	5.8862	4.6974	2.4985	5.0051	7.9196	7.0708		4.3385	8.3969	2.5087
H20	4.7061	3.4444	5.1583	5.8109	3.9108	2.1722	6.5116	7.0416	3.4324	1.0938	7.3459	2.1757	4.6974	5.8862	5.0051	2.4985	7.0708	7.9196	4.3385		8.3969	2.5087
H21	3.9355	5.4364	3.4366	3.4366	6.2781	6.2781	2.1771	2.1771	7.6664	7.6664	1.0936	8.2784	4.3388	4.3388	6.0175	6.0175	2.5087	2.5087	8.3969	8.3969		9.3719
H22	5.4364	3.9355	6.2781	6.2781	3.4366	3.4366	7.6664	7.6664	2.1771	2.1771	8.2784	1.0936	6.0175	6.0175	4.3388	4.3388	8.3969	8.3969	2.5087	2.5087	9.3719

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.651	C1	C2	C6	120.651
C1	C3	C7	120.695	C1	C3	H13	119.458
C1	C4	C8	120.695	C1	C4	H14	119.458
C2	C1	C3	120.651	C2	C1	C4	120.651
C2	C5	C9	120.695	C2	C5	H15	119.458
C2	C6	C10	120.695	C2	C6	H16	119.458
C3	C1	C4	118.698	C3	C7	C11	120.144
C3	C7	H17	119.817	C4	C8	C11	120.144
C4	C8	H18	119.817	C5	C2	C6	118.698
C5	C9	C12	120.144	C5	C9	H19	119.817
C6	C10	C12	120.144	C6	C10	H20	119.817
C7	C3	H13	119.835	C7	C11	C8	119.623
C7	C11	H21	120.188	C8	C4	H14	119.835
C8	C11	H21	120.188	C9	C5	H15	119.835
C9	C12	C10	119.623	C9	C12	H22	120.188
C10	C6	H16	119.835	C10	C12	H22	120.188
C11	C7	H17	120.036	C11	C8	H18	120.036
C12	C9	H19	120.036	C12	C10	H20	120.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: CCD/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
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All results from a given calculation for C12H10 (biphenyl)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)