CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-540.882926
Energy at 298.15K	-540.870328
HF Energy	-538.309508
Nuclear repulsion energy	801.780920

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3372	3372	24.97	456.82	0.06	0.11
2	A	3360	3360	6.84	27.89	0.54	0.71
3	A	3350	3350	30.46	139.72	0.54	0.70
4	A	3338	3338	0.68	51.18	0.67	0.81
5	A	3328	3328	15.79	62.86	0.53	0.69
6	A	3232	3232	24.56	103.37	0.64	0.78
7	A	3202	3202	59.05	161.55	0.06	0.12
8	A	1809	1809	2.38	18.03	0.47	0.64
9	A	1781	1781	0.76	13.03	0.74	0.85
10	A	1661	1661	12.03	0.39	0.64	0.78
11	A	1634	1634	0.24	10.10	0.74	0.85
12	A	1610	1610	5.69	0.65	0.74	0.85
13	A	1497	1497	2.87	16.79	0.39	0.56
14	A	1465	1465	0.12	6.28	0.30	0.46
15	A	1369	1369	0.80	4.56	0.64	0.78
16	A	1322	1322	0.58	8.56	0.23	0.38
17	A	1312	1312	0.49	14.13	0.04	0.07
18	A	1294	1294	0.96	2.92	0.74	0.85
19	A	1222	1222	1.29	9.63	0.55	0.71
20	A	1179	1179	1.33	0.26	0.74	0.85
21	A	1129	1129	1.38	17.52	0.03	0.05
22	A	1105	1105	0.02	1.29	0.75	0.86
23	A	1095	1095	0.16	5.82	0.72	0.84
24	A	1087	1087	0.03	36.94	0.04	0.07
25	A	1082	1082	0.01	4.89	0.01	0.02
26	A	1021	1021	0.72	5.18	0.53	0.69
27	A	1014	1014	0.02	7.21	0.64	0.78
28	A	949	949	0.02	4.09	0.75	0.85
29	A	847	847	8.82	2.55	0.11	0.20
30	A	807	807	2.71	17.59	0.02	0.03
31	A	776	776	7.18	0.55	0.64	0.78
32	A	678	678	0.02	6.84	0.75	0.86
33	A	588	588	3.44	2.37	0.32	0.48
34	A	520	520	0.12	3.56	0.14	0.24
35	A	454	454	0.00	0.14	0.25	0.40
36	A	396	396	0.13	0.33	0.06	0.12
37	A	246	246	0.36	8.33	0.74	0.85
38	A	132	132	0.03	2.91	0.58	0.73
39	A	49	49	0.01	6.04	0.75	0.85
40	A	31	31	0.00	9.39	0.73	0.84
41	B	3372	3372	16.69	57.60	0.75	0.86
42	B	3360	3360	98.80	14.05	0.75	0.86
43	B	3350	3350	6.85	52.49	0.75	0.86
44	B	3338	3338	1.51	94.92	0.75	0.86
45	B	3328	3328	3.64	16.89	0.75	0.86
46	B	3246	3246	45.06	23.44	0.75	0.86
47	B	3190	3190	20.63	34.21	0.75	0.86
48	B	1808	1808	7.24	32.24	0.75	0.86
49	B	1781	1781	2.21	3.38	0.75	0.86
50	B	1662	1662	12.97	0.99	0.75	0.86
51	B	1628	1628	6.14	15.20	0.75	0.86
52	B	1610	1610	13.51	0.01	0.75	0.86
53	B	1503	1503	18.14	6.49	0.75	0.86
54	B	1472	1472	0.43	0.03	0.75	0.86
55	B	1353	1353	0.40	0.85	0.75	0.86
56	B	1309	1309	0.76	3.49	0.75	0.86
57	B	1294	1294	0.19	5.63	0.75	0.86
58	B	1269	1269	0.54	3.41	0.75	0.86
59	B	1185	1185	0.11	0.01	0.75	0.86
60	B	1176	1176	6.34	0.01	0.75	0.86
61	B	1128	1128	2.47	1.82	0.75	0.86
62	B	1105	1105	0.55	0.05	0.75	0.86
63	B	1086	1086	0.29	4.78	0.75	0.86
64	B	1082	1082	0.10	0.54	0.75	0.86
65	B	1049	1049	6.89	0.83	0.75	0.86
66	B	991	991	0.29	0.14	0.75	0.86
67	B	949	949	0.01	1.38	0.75	0.86
68	B	839	839	60.81	1.19	0.75	0.86
69	B	832	832	2.19	0.89	0.75	0.86
70	B	775	775	48.62	0.05	0.75	0.86
71	B	678	678	0.14	1.99	0.75	0.86
72	B	634	634	12.40	0.84	0.75	0.86
73	B	548	548	9.36	3.73	0.75	0.86
74	B	454	454	0.06	0.00	0.75	0.86
75	B	393	393	0.05	0.26	0.75	0.86
76	B	353	353	0.39	0.05	0.75	0.86
77	B	134	134	0.80	4.27	0.75	0.86
78	B	32	32	0.10	3.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 55819.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 55819.0 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 CBS-Q

A	B	C
0.04156	0.01688	0.01411

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

Geometric Data calculated at CBS-Q

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.838	-1.762	-1.478
C2	1.838	1.762	-1.478
C3	1.626	0.879	-0.428
C4	0.703	3.481	-0.255
C5	-1.377	-3.067	-1.396
C6	1.377	3.067	-1.396
C7	-1.626	-0.879	-0.428
C8	-0.703	-3.481	-0.255
C9	-0.952	-1.281	0.720
C10	0.952	1.281	0.720
C11	0.496	2.596	0.790
C12	-0.496	-2.596	0.790
C13	-0.703	-0.321	1.866
C14	0.703	0.321	1.866
H15	-2.364	-1.429	-2.358
H16	2.364	1.429	-2.358
H17	-1.543	-3.754	-2.209
H18	1.543	3.754	-2.209
H19	-1.986	0.135	-0.505
H20	1.986	-0.135	-0.505
H21	0.345	4.496	-0.178
H22	-0.345	-4.496	-0.178
H23	-0.022	2.932	1.676
H24	0.022	-2.932	1.676
H25	1.453	-0.468	1.852
H26	-1.453	0.468	1.852
H27	-0.830	-0.852	2.808
H28	0.830	0.852	2.808

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		5.0922	4.4804	5.9537	1.3860	5.8015	1.3878	2.3951	2.4175	4.6766	5.4386	2.7639	3.8136	4.6877	1.0783	5.3492	2.1426	6.5113	2.1365	4.2682	6.7538	3.3747	5.9397	3.8434	4.8566	4.0254	4.4956	5.6850
C2	5.0922		1.3878	2.3951	5.8015	1.3860	4.4804	5.9537	4.6766	2.4175	2.7639	5.4386	4.6877	3.8136	5.3492	1.0783	6.5113	2.1426	4.2682	2.1365	3.3747	6.7538	3.8434	5.9397	4.0254	4.8566	5.6850	4.4956
C3	4.4804	1.3878		2.7668	5.0517	2.4050	3.6968	4.9466	3.5537	1.3909	2.3896	4.2496	3.4826	2.5350	4.9971	2.1380	5.8890	3.3832	3.6891	1.0783	3.8451	5.7301	3.3705	4.6396	2.6535	3.8531	4.4164	3.3329
C4	5.9537	2.3951	2.7668		6.9645	1.3876	4.9466	7.1036	5.1354	2.4195	1.3860	6.2819	4.5756	3.8065	6.1599	3.3748	7.8243	2.1437	4.3010	3.8450	1.0784	8.0461	2.1349	6.7328	4.5384	4.2627	5.5241	4.0393
C5	1.3860	5.8015	5.0517	6.9645		6.7231	2.4050	1.3876	2.8005	5.3665	6.3518	2.4033	4.3162	5.1418	2.1404	5.9272	1.0780	7.4641	3.3781	4.5497	7.8509	2.1421	6.8744	3.3776	5.0304	4.8001	4.7827	6.1561
C6	5.8015	1.3860	2.4050	1.3876	6.7231		5.0517	6.9645	5.3665	2.8005	2.4033	6.3518	5.1418	4.3162	5.9272	2.1404	7.4641	1.0780	4.5497	3.3781	2.1421	7.8509	3.3776	6.8744	4.8001	5.0304	6.1561	4.7827
C7	1.3878	4.4804	3.6968	4.9466	2.4050	5.0517		2.7668	1.3909	3.5537	4.2496	2.3896	2.5350	3.4826	2.1380	4.9971	3.3832	5.8890	1.0783	3.6891	5.7301	3.8451	4.6396	3.3705	3.8531	2.6535	3.3329	4.4164
C8	2.3951	5.9537	4.9466	7.1036	1.3876	6.9645	2.7668		2.4195	5.1354	6.2819	1.3860	3.8065	4.5756	3.3748	6.1599	2.1437	7.8243	3.8450	4.3010	8.0461	1.0784	6.7328	2.1349	4.2627	4.5384	4.0393	5.5241
C9	2.4175	4.6766	3.5537	5.1354	2.8005	5.3665	1.3909	2.4195		3.1919	4.1388	1.3932	1.5158	2.5728	3.3894	5.2736	3.8785	6.3369	2.1390	3.3834	5.9883	3.3922	4.4195	2.1421	2.7792	2.1426	2.1355	3.4767
C10	4.6766	2.4175	1.3909	2.4195	5.3665	2.8005	3.5537	5.1354	3.1919		1.3932	4.1388	2.5728	1.5158	5.2736	3.3894	6.3369	3.8785	3.3834	2.1390	3.3922	5.9883	2.1421	4.4195	2.1426	2.7792	3.4767	2.1355
C11	5.4386	2.7639	2.3896	1.3860	6.3518	2.4033	4.2496	6.2819	4.1388	1.3932		5.2852	3.3317	2.5249	5.8556	3.8421	7.3126	3.3814	3.7277	3.3697	2.1378	7.2064	1.0796	5.6185	3.3803	3.0742	4.2091	2.6878
C12	2.7639	5.4386	4.2496	6.2819	2.4033	6.3518	2.3896	1.3860	1.3932	4.1388	5.2852		2.5249	3.3317	3.8421	5.8556	3.3814	7.3126	3.3697	3.7277	7.2064	2.1378	5.6185	1.0796	3.0742	3.3803	2.6878	4.2091
C13	3.8136	4.6877	3.4826	4.5756	4.3162	5.1418	2.5350	3.8065	1.5158	2.5728	3.3317	2.5249		1.5460	4.6720	5.5056	5.3943	6.1852	2.7343	3.5905	5.3362	4.6621	3.3291	2.7169	2.1610	1.0879	1.0890	2.1483
C14	4.6877	3.8136	2.5350	3.8065	5.1418	4.3162	3.4826	4.5756	2.5728	1.5158	2.5249	3.3317	1.5460		5.5056	4.6720	6.1852	5.3943	3.5905	2.7343	4.6621	5.3362	2.7169	3.3291	1.0879	2.1610	2.1483	1.0890
H15	1.0783	5.3492	4.9971	6.1599	2.1404	5.9272	2.1380	3.3748	3.3894	5.2736	5.8556	3.8421	4.6720	5.5056		5.5247	2.4702	6.4928	2.4537	4.9022	6.8700	4.2696	6.3860	4.9217	5.7629	4.7064	5.4197	6.4881
H16	5.3492	1.0783	2.1380	3.3748	5.9272	2.1404	4.9971	6.1599	5.2736	3.3894	3.8421	5.8556	5.5056	4.6720	5.5247		6.4928	2.4702	4.9022	2.4537	4.2696	6.8700	4.9217	6.3860	4.7064	5.7629	6.4881	5.4197
H17	2.1426	6.5113	5.8890	7.8243	1.0780	7.4641	3.3832	2.1437	3.8785	6.3369	7.3126	3.3814	5.3943	6.1852	2.4702	6.4928		8.1182	4.2688	5.3349	8.7036	2.4716	7.8815	4.2681	6.0220	5.8585	5.8397	7.2126
H18	6.5113	2.1426	3.3832	2.1437	7.4641	1.0780	5.8890	7.8243	6.3369	3.8785	3.3814	7.3126	6.1852	5.3943	6.4928	2.4702	8.1182		5.3349	4.2688	2.4716	8.7036	4.2681	7.8815	5.8585	6.0220	7.2126	5.8397
H19	2.1365	4.2682	3.6891	4.3010	3.3781	4.5497	1.0783	3.8450	2.1390	3.3834	3.7277	3.3697	2.7343	3.5905	2.4537	4.9022	4.2688	5.3349		3.9817	4.9560	4.9234	4.0552	4.2657	4.2125	2.4395	3.6453	4.4077
H20	4.2682	2.1365	1.0783	3.8450	4.5497	3.3781	3.6891	4.3010	3.3834	2.1390	3.3697	3.7277	3.5905	2.7343	4.9022	2.4537	5.3349	4.2688	3.9817		4.9234	4.9560	4.2657	4.0552	2.4395	4.2125	4.4077	3.6453
H21	6.7538	3.3747	3.8451	1.0784	7.8509	2.1421	5.7301	8.0461	5.9883	3.3922	2.1378	7.2064	5.3362	4.6621	6.8700	4.2696	8.7036	2.4716	4.9560	4.9234		9.0178	2.4528	7.6626	5.4755	4.8555	6.2366	4.7359
H22	3.3747	6.7538	5.7301	8.0461	2.1421	7.8509	3.8451	1.0784	3.3922	5.9883	7.2064	2.1378	4.6621	5.3362	4.2696	6.8700	2.4716	8.7036	4.9234	4.9560	9.0178		7.6626	2.4528	4.8555	5.4755	4.7359	6.2366
H23	5.9397	3.8434	3.3705	2.1349	6.8744	3.3776	4.6396	6.7328	4.4195	2.1421	1.0796	5.6185	3.3291	2.7169	6.3860	4.9217	7.8815	4.2681	4.0552	4.2657	2.4528	7.6626		5.8647	3.7101	2.8552	4.0319	2.5171
H24	3.8434	5.9397	4.6396	6.7328	3.3776	6.8744	3.3705	2.1349	2.1421	4.4195	5.6185	1.0796	2.7169	3.3291	4.9217	6.3860	4.2681	7.8815	4.2657	4.0552	7.6626	2.4528	5.8647		2.8552	3.7101	2.5171	4.0319
H25	4.8566	4.0254	2.6535	4.5384	5.0304	4.8001	3.8531	4.2627	2.7792	2.1426	3.3803	3.0742	2.1610	1.0879	5.7629	4.7064	6.0220	5.8585	4.2125	2.4395	5.4755	4.8555	3.7101	2.8552		3.0522	2.5050	1.7446
H26	4.0254	4.8566	3.8531	4.2627	4.8001	5.0304	2.6535	4.5384	2.1426	2.7792	3.0742	3.3803	1.0879	2.1610	4.7064	5.7629	5.8585	6.0220	2.4395	4.2125	4.8555	5.4755	2.8552	3.7101	3.0522		1.7446	2.5050
H27	4.4956	5.6850	4.4164	5.5241	4.7827	6.1561	3.3329	4.0393	2.1355	3.4767	4.2091	2.6878	1.0890	2.1483	5.4197	6.4881	5.8397	7.2126	3.6453	4.4077	6.2366	4.7359	4.0319	2.5171	2.5050	1.7446		2.3794
H28	5.6850	4.4956	3.3329	4.0393	6.1561	4.7827	4.4164	5.5241	3.4767	2.1355	2.6878	4.2091	2.1483	1.0890	6.4881	5.4197	7.2126	5.8397	4.4077	3.6453	4.7359	6.2366	2.5171	4.0319	1.7446	2.5050	2.3794

picture of Bibenzyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C8	119.434	C1	C5	H17	120.302
C1	C7	C9	120.921	C1	C7	H19	119.552
C2	C3	C10	120.921	C2	C3	H20	119.552
C2	C6	C4	119.434	C2	C6	H18	120.302
C3	C2	C6	120.238	C3	C2	H16	119.689
C3	C10	C11	118.259	C3	C10	C14	121.354
C4	C6	H18	120.263	C4	C11	C10	121.048
C4	C11	H23	119.437	C5	C1	C7	120.238
C5	C1	H15	120.073	C5	C8	C12	120.099
C5	C8	H22	120.088	C6	C2	H16	120.073
C6	C4	C11	120.099	C6	C4	H21	120.088
C7	C1	H15	119.689	C7	C9	C12	118.259
C7	C9	C13	121.354	C8	C5	H17	120.263
C8	C12	C9	121.048	C8	C12	H24	119.437
C9	C7	H19	119.527	C9	C12	H24	119.514
C9	C13	C14	114.334	C9	C13	H26	109.655
C9	C13	H27	109.033	C10	C3	H20	119.527
C10	C11	H23	119.514	C10	C14	C13	114.334
C10	C14	H25	109.655	C10	C14	H28	109.033
C11	C4	H21	119.811	C11	C10	C14	120.385
C12	C8	H22	119.811	C12	C9	C13	120.385
C13	C14	H25	109.019	C13	C14	H28	107.976
C14	C13	H26	109.019	C14	C13	H27	107.976
H25	C14	H28	106.524	H26	C13	H27	106.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

using model chemistry: CBS-Q

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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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
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All results from a given calculation for C14H14 (Bibenzyl)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)