CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-540.771815
Energy at 298.15K
HF Energy	-538.489577
Nuclear repulsion energy	825.059357

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVTZ

A	B	C
0.04042	0.01830	0.01508

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.888	1.864	-1.503
C2	0.888	-1.864	-1.503
C3	0.201	-1.595	-0.320
C4	2.963	-1.272	-0.427
C5	-2.271	1.699	-1.560
C6	2.271	-1.699	-1.560
C7	-0.201	1.595	-0.320
C8	-2.963	1.272	-0.427
C9	-0.883	1.162	0.821
C10	0.883	-1.162	0.821
C11	2.271	-1.005	0.753
C12	-2.271	1.005	0.753
C13	-0.134	0.761	2.057
C14	0.134	-0.761	2.057
H15	-0.344	2.195	-2.378
H16	0.344	-2.195	-2.378
H17	-2.806	1.906	-2.478
H18	2.806	-1.906	-2.478
H19	0.877	1.704	-0.284
H20	-0.877	-1.704	-0.284
H21	4.038	-1.148	-0.463
H22	-4.038	1.148	-0.463
H23	2.812	-0.670	1.631
H24	-2.812	0.670	1.631
H25	-0.822	-1.287	2.099
H26	0.822	1.287	2.099
H27	-0.701	1.028	2.951
H28	0.701	-1.028	2.951

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28
C1		4.1294	3.8141	5.0815	1.3941	4.7624	1.3937	2.4113	2.4275	4.2068	4.8269	2.7815	3.8021	4.5389	1.0826	4.3307	2.1524	5.3677	2.1508	3.7705	5.8673	3.3939	5.4713	3.8665	4.7861	4.0290	4.5354	5.5430
C2	4.1294		1.3937	2.4113	4.7624	1.3941	3.8141	5.0815	4.2068	2.4275	2.7815	4.8269	4.5389	3.8021	4.3307	1.0826	5.3677	2.1524	3.7705	2.1508	3.3939	5.8673	3.8665	5.4713	4.0290	4.7861	5.5430	4.5354
C3	3.8141	1.3937		2.7828	4.3014	2.4151	3.2147	4.2712	3.1750	1.3981	2.4045	3.7449	3.3628	2.5199	4.3463	2.1483	5.0950	3.3968	3.3672	1.0844	3.8654	5.0519	3.3880	4.2449	2.6451	3.8134	4.2888	3.3573
C4	5.0815	2.4113	2.7828		6.1246	1.3950	4.2712	6.4494	4.7203	2.4284	1.3937	5.8290	4.4600	3.7999	5.1726	3.3942	6.8987	2.1524	3.6371	3.8671	1.0827	7.4083	2.1500	6.4316	4.5515	4.1849	5.4892	4.0732
C5	1.3941	4.7624	4.3014	6.1246		5.6730	2.4151	1.3950	2.8082	4.8798	5.7704	2.4148	4.3051	4.9917	2.1516	4.7611	1.0823	6.2945	3.3970	3.8931	7.0089	2.1520	6.4530	3.3968	4.9406	4.8097	4.8238	6.0520
C6	4.7624	1.3941	2.4151	1.3950	5.6730		4.3014	6.1246	4.8798	2.8082	2.4148	5.7704	4.9917	4.3051	4.7611	2.1516	6.2945	1.0823	3.8931	3.3970	2.1520	7.0089	3.3968	6.4530	4.8097	4.9406	6.0520	4.8238
C7	1.3937	3.8141	3.2147	4.2712	2.4151	4.3014		2.7828	1.3981	3.1750	3.7449	2.4045	2.5199	3.3628	2.1483	4.3463	3.3968	5.0950	1.0844	3.3672	5.0519	3.8654	4.2449	3.3880	3.8134	2.6451	3.3573	4.2888
C8	2.4113	5.0815	4.2712	6.4494	1.3950	6.1246	2.7828		2.4284	4.7203	5.8290	1.3937	3.7999	4.4600	3.3942	5.1726	2.1524	6.8987	3.8671	3.6371	7.4083	1.0827	6.4316	2.1500	4.1849	4.5515	4.0732	5.4892
C9	2.4275	4.2068	3.1750	4.7203	2.8082	4.8798	1.3981	2.4284		2.9199	3.8282	1.3982	1.5000	2.5017	3.4048	4.7969	3.8905	5.8236	2.1476	3.0718	5.5869	3.4063	4.2038	2.1491	2.7633	2.1352	2.1419	3.4416
C10	4.2068	2.4275	1.3981	2.4284	4.8798	2.8082	3.1750	4.7203	2.9199		1.3982	3.8282	2.5017	1.5000	4.7969	3.4048	5.8236	3.8905	3.0718	2.1476	3.4063	5.5869	2.1491	4.2038	2.1352	2.7633	3.4416	2.1419
C11	4.8269	2.7815	2.4045	1.3937	5.7704	2.4148	3.7449	5.8290	3.8282	1.3982		4.9674	3.2561	2.5159	5.1843	3.8641	6.6853	3.3963	3.2184	3.3869	2.1497	6.7769	1.0850	5.4240	3.3857	3.0276	4.2193	2.7016
C12	2.7815	4.8269	3.7449	5.8290	2.4148	5.7704	2.4045	1.3937	1.3982	3.8282	4.9674		2.5159	3.2561	3.8641	5.1843	3.3963	6.6853	3.3869	3.2184	6.7769	2.1497	5.4240	1.0850	3.0276	3.3857	2.7016	4.2193
C13	3.8021	4.5389	3.3628	4.4600	4.3051	4.9917	2.5199	3.7999	1.5000	2.5017	3.2561	2.5159		1.5443	4.6657	5.3505	5.3870	6.0265	2.7181	3.4789	5.2344	4.6633	3.3024	2.7137	2.1605	1.0922	1.0925	2.1669
C14	4.5389	3.8021	2.5199	3.7999	4.9917	4.3051	3.3628	4.4600	2.5017	1.5000	2.5159	3.2561	1.5443		5.3505	4.6657	6.0265	5.3870	3.4789	2.7181	4.6633	5.2344	2.7137	3.3024	1.0922	2.1605	2.1669	1.0925
H15	1.0826	4.3307	4.3463	5.1726	2.1516	4.7611	2.1483	3.3942	3.4048	4.7969	5.1843	3.8641	4.6657	5.3505		4.4426	2.4815	5.1717	2.4732	4.4575	5.8348	4.2912	5.8515	4.9490	5.6918	4.7150	5.4671	6.3148
H16	4.3307	1.0826	2.1483	3.3942	4.7611	2.1516	4.3463	5.1726	4.7969	3.4048	3.8641	5.1843	5.3505	4.6657	4.4426		5.1717	2.4815	4.4575	2.4732	4.2912	5.8348	4.9490	5.8515	4.7150	5.6918	6.3148	5.4671
H17	2.1524	5.3677	5.0950	6.8987	1.0823	6.2945	3.3968	2.1524	3.8905	5.8236	6.6853	3.3963	5.3870	6.0265	2.4815	5.1717		6.7847	4.2920	4.6445	7.7614	2.4806	7.4223	4.2912	5.9231	5.8740	5.8889	7.0984
H18	5.3677	2.1524	3.3968	2.1524	6.2945	1.0823	5.0950	6.8987	5.8236	3.8905	3.3963	6.6853	6.0265	5.3870	5.1717	2.4815	6.7847		4.6445	4.2920	2.4806	7.7614	4.2912	7.4223	5.8740	5.9231	7.0984	5.8889
H19	2.1508	3.7705	3.3672	3.6371	3.3970	3.8931	1.0844	3.8671	2.1476	3.0718	3.2184	3.3869	2.7181	3.4789	2.4732	4.4575	4.2920	4.6445		3.8325	4.2619	4.9497	3.6123	4.2830	4.1845	2.4198	3.6620	4.2376
H20	3.7705	2.1508	1.0844	3.8671	3.8931	3.3970	3.3672	3.6371	3.0718	2.1476	3.3869	3.2184	3.4789	2.7181	4.4575	2.4732	4.6445	4.2920	3.8325		4.9497	4.2619	4.2830	3.6123	2.4198	4.1845	4.2376	3.6620
H21	5.8673	3.3939	3.8654	1.0827	7.0089	2.1520	5.0519	7.4083	5.5869	3.4063	2.1497	6.7769	5.2344	4.6633	5.8348	4.2912	7.7614	2.4806	4.2619	4.9497		8.3970	2.4734	7.3908	5.4965	4.7789	6.2334	4.7757
H22	3.3939	5.8673	5.0519	7.4083	2.1520	7.0089	3.8654	1.0827	3.4063	5.5869	6.7769	2.1497	4.6633	5.2344	4.2912	5.8348	2.4806	7.7614	4.9497	4.2619	8.3970		7.3908	2.4734	4.7789	5.4965	4.7757	6.2334
H23	5.4713	3.8665	3.3880	2.1500	6.4530	3.3968	4.2449	6.4316	4.2038	2.1491	1.0850	5.4240	3.3024	2.7137	5.8515	4.9490	7.4223	4.2912	3.6123	4.2830	2.4734	7.3908		5.7820	3.7162	2.8299	4.1194	2.5153
H24	3.8665	5.4713	4.2449	6.4316	3.3968	6.4530	3.3880	2.1500	2.1491	4.2038	5.4240	1.0850	2.7137	3.3024	4.9490	5.8515	4.2912	7.4223	4.2830	3.6123	7.3908	2.4734	5.7820		2.8299	3.7162	2.5153	4.1194
H25	4.7861	4.0290	2.6451	4.5515	4.9406	4.8097	3.8134	4.1849	2.7633	2.1352	3.3857	3.0276	2.1605	1.0922	5.6918	4.7150	5.9231	5.8740	4.1845	2.4198	5.4965	4.7789	3.7162	2.8299		3.0544	2.4695	1.7646
H26	4.0290	4.7861	3.8134	4.1849	4.8097	4.9406	2.6451	4.5515	2.1352	2.7633	3.0276	3.3857	1.0922	2.1605	4.7150	5.6918	5.8740	5.9231	2.4198	4.1845	4.7789	5.4965	2.8299	3.7162	3.0544		1.7646	2.4695
H27	4.5354	5.5430	4.2888	5.4892	4.8238	6.0520	3.3573	4.0732	2.1419	3.4416	4.2193	2.7016	1.0925	2.1669	5.4671	6.3148	5.8889	7.0984	3.6620	4.2376	6.2334	4.7757	4.1194	2.5153	2.4695	1.7646		2.4887
H28	5.5430	4.5354	3.3573	4.0732	6.0520	4.8238	4.2888	5.4892	3.4416	2.1419	2.7016	4.2193	2.1669	1.0925	6.3148	5.4671	7.0984	5.8889	4.2376	3.6620	4.7757	6.2334	2.5153	4.1194	1.7646	2.4695	2.4887

picture of Bibenzyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C8	119.666	C1	C5	H17	120.200
C1	C7	C9	120.811	C1	C7	H19	119.926
C2	C3	C10	120.811	C2	C3	H20	119.926
C2	C6	C4	119.666	C2	C6	H18	120.200
C3	C2	C6	120.066	C3	C2	H16	119.832
C3	C10	C11	118.603	C3	C10	C14	120.759
C4	C6	H18	120.133	C4	C11	C10	120.868
C4	C11	H23	119.798	C5	C1	C7	120.066
C5	C1	H15	120.101	C5	C8	C12	119.985
C5	C8	H22	120.062	C6	C2	H16	120.101
C6	C4	C11	119.985	C6	C4	H21	120.062
C7	C1	H15	119.832	C7	C9	C12	118.603
C7	C9	C13	120.759	C8	C5	H17	120.133
C8	C12	C9	120.868	C8	C12	H24	119.798
C9	C7	H19	119.255	C9	C12	H24	119.334
C9	C13	C14	110.510	C9	C13	H26	109.911
C9	C13	H27	110.429	C10	C3	H20	119.255
C10	C11	H23	119.334	C10	C14	C13	110.510
C10	C14	H25	109.911	C10	C14	H28	110.429
C11	C4	H21	119.953	C11	C10	C14	120.426
C12	C8	H22	119.953	C12	C9	C13	120.426
C13	C14	H25	108.850	C13	C14	H28	109.333
C14	C13	H26	108.850	C14	C13	H27	109.333
H25	C14	H28	107.749	H26	C13	H27	107.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

using model chemistry: MP2/aug-cc-pVTZ

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 C14H14 (Bibenzyl)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)