CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-541.749961
Energy at 298.15K	-541.764635
HF Energy	-541.749961
Nuclear repulsion energy	810.096517

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3076	23.70
2	A	3227	3061	8.96
3	A	3220	3054	11.39
4	A	3209	3044	0.89
5	A	3198	3033	18.39
6	A	3120	2960	24.10
7	A	3079	2920	39.97
8	A	1701	1613	1.88
9	A	1676	1590	0.39
10	A	1563	1482	10.44
11	A	1533	1454	1.58
12	A	1515	1437	4.79
13	A	1392	1320	2.07
14	A	1372	1302	0.05
15	A	1355	1285	0.01
16	A	1264	1199	2.08
17	A	1243	1179	1.03
18	A	1227	1164	1.06
19	A	1197	1135	0.00
20	A	1130	1072	3.53
21	A	1073	1018	2.20
22	A	1038	985	0.10
23	A	1027	975	0.06
24	A	1014	962	0.10
25	A	989	938	0.04
26	A	973	923	0.24
27	A	936	888	0.23
28	A	875	830	0.02
29	A	791	750	2.25
30	A	769	729	1.96
31	A	723	686	5.44
32	A	639	606	0.04
33	A	551	522	2.21
34	A	498	472	0.16
35	A	421	399	0.02
36	A	382	362	0.07
37	A	238	226	0.26
38	A	121	115	0.02
39	A	63	59	0.00
40	A	28	26	0.00
41	B	3243	3076	18.89
42	B	3227	3061	62.81
43	B	3220	3054	1.25
44	B	3210	3044	6.89
45	B	3198	3033	2.19
46	B	3130	2969	29.64
47	B	3075	2916	18.37
48	B	1700	1613	5.66
49	B	1677	1590	1.06
50	B	1564	1484	10.23
51	B	1528	1450	7.57
52	B	1515	1437	9.99
53	B	1403	1330	8.28
54	B	1377	1306	0.34
55	B	1363	1293	0.22
56	B	1244	1180	0.81
57	B	1227	1164	0.30
58	B	1198	1136	0.21
59	B	1187	1126	1.40
60	B	1116	1058	7.92
61	B	1072	1016	2.88
62	B	1027	974	0.56
63	B	1015	963	0.37
64	B	990	939	0.61
65	B	971	921	7.15
66	B	921	874	0.53
67	B	874	829	0.27
68	B	796	755	3.18
69	B	781	740	40.32
70	B	722	685	64.56
71	B	639	606	0.34
72	B	601	570	13.35
73	B	520	493	9.51
74	B	418	397	0.28
75	B	372	353	0.02
76	B	328	311	0.45
77	B	122	116	1.01
78	B	21	20	0.12

Unscaled Zero Point Vibrational Energy (zpe) 53099.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 50365.3 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 wB97X-D/6-31G*

A	B	C
0.04363	0.01576	0.01339

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.718	-1.587	-1.514
C2	1.718	1.587	-1.514
C3	1.538	0.743	-0.420
C4	0.710	3.394	-0.284
C5	-1.308	-2.916	-1.449
C6	1.308	2.916	-1.449
C7	-1.538	-0.743	-0.420
C8	-0.710	-3.394	-0.284
C9	-0.948	-1.214	0.755
C10	0.948	1.214	0.755
C11	0.532	2.548	0.805
C12	-0.532	-2.548	0.805
C13	-0.710	-0.298	1.930
C14	0.710	0.298	1.930
H15	-2.180	-1.202	-2.420
H16	2.180	1.202	-2.420
H17	-1.451	-3.575	-2.301
H18	1.451	3.575	-2.301
H19	-1.850	0.297	-0.482
H20	1.850	-0.297	-0.482
H21	0.386	4.430	-0.223
H22	-0.386	-4.430	-0.223
H23	0.067	2.928	1.713
H24	-0.067	-2.928	1.713
H25	1.438	-0.523	1.912
H26	-1.438	0.523	1.912
H27	-0.864	-0.844	2.868
H28	0.864	0.844	2.868

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		4.6777	4.1506	5.6765	1.3926	5.4250	1.3932	2.4078	2.4251	4.4840	5.2476	2.7774	3.8135	4.6166	1.0867	4.8781	2.1553	6.1079	2.1519	3.9323	6.5035	3.3954	5.8302	3.8659	4.7787	4.0338	4.5263	5.6380
C2	4.6777		1.3932	2.4078	5.4250	1.3926	4.1506	5.6765	4.4840	2.4251	2.7774	5.2476	4.6166	3.8135	4.8781	1.0867	6.1079	2.1553	3.9323	2.1519	3.3954	6.5035	3.8659	5.8302	4.0338	4.7787	5.6380	4.5263
C3	4.1506	1.3932		2.7806	4.7478	2.4148	3.4158	4.7109	3.3754	1.3963	2.4021	4.0762	3.4148	2.5312	4.6482	2.1498	5.5782	3.4007	3.4174	1.0876	3.8674	5.5228	3.3895	4.5397	2.6560	3.7871	4.3708	3.3581
C4	5.6765	2.4078	2.7806		6.7265	1.3939	4.7109	6.9360	5.0072	2.4269	1.3917	6.1676	4.5336	3.8072	5.8347	3.3952	7.5706	2.1554	4.0236	3.8681	1.0868	7.9011	2.1498	6.6764	4.5496	4.2056	5.5124	4.0577
C5	1.3926	5.4250	4.7478	6.7265		6.3908	2.4148	1.3939	2.8075	5.1965	6.1899	2.4128	4.3164	5.0810	2.1540	5.4829	1.0865	7.1039	3.3984	4.2147	7.6374	2.1557	6.7856	3.3972	4.9561	4.8105	4.8090	6.1234
C6	5.4250	1.3926	2.4148	1.3939	6.3908		4.7478	6.7265	5.1965	2.8075	2.4128	6.1899	5.0810	4.3164	5.4829	2.1540	7.1039	1.0865	4.2147	3.3984	2.1557	7.6374	3.3972	6.7856	4.8105	4.9561	6.1234	4.8090
C7	1.3932	4.1506	3.4158	4.7109	2.4148	4.7478		2.7806	1.3963	3.3754	4.0762	2.4021	2.5312	3.4148	2.1498	4.6482	3.4007	5.5782	1.0876	3.4174	5.5228	3.8674	4.5397	3.3895	3.7871	2.6560	3.3581	4.3708
C8	2.4078	5.6765	4.7109	6.9360	1.3939	6.7265	2.7806		2.4269	5.0072	6.1676	1.3917	3.8072	4.5336	3.3952	5.8347	2.1554	7.5706	3.8681	4.0236	7.9011	1.0868	6.6764	2.1498	4.2056	4.5496	4.0577	5.5124
C9	2.4251	4.4840	3.3754	5.0072	2.8075	5.1965	1.3963	2.4269		3.0815	4.0430	1.3980	1.5094	2.5334	3.4052	5.0700	3.8939	6.1670	2.1505	3.1940	5.8816	3.4077	4.3717	2.1526	2.7407	2.1439	2.1471	3.4627
C10	4.4840	2.4251	1.3963	2.4269	5.1965	2.8075	3.3754	5.0072	3.0815		1.3980	4.0430	2.5334	1.5094	5.0700	3.4052	6.1670	3.8939	3.1940	2.1505	3.4077	5.8816	2.1526	4.3717	2.1439	2.7407	3.4627	2.1471
C11	5.2476	2.7774	2.4021	1.3917	6.1899	2.4128	4.0762	6.1676	4.0430	1.3980		5.2051	3.3019	2.5219	5.6407	3.8640	7.1463	3.3983	3.5207	3.3890	2.1497	7.1124	1.0886	5.5830	3.3872	3.0338	4.2083	2.6956
C12	2.7774	5.2476	4.0762	6.1676	2.4128	6.1899	2.4021	1.3917	1.3980	4.0430	5.2051		2.5219	3.3019	3.8640	5.6407	3.3983	7.1463	3.3890	3.5207	7.1124	2.1497	5.5830	1.0886	3.0338	3.3872	2.6956	4.2083
C13	3.8135	4.6166	3.4148	4.5336	4.3164	5.0810	2.5312	3.8072	1.5094	2.5334	3.3019	2.5219		1.5403	4.6798	5.4337	5.4029	6.1293	2.7329	3.5173	5.3089	4.6708	3.3254	2.7170	2.1597	1.0963	1.0967	2.1595
C14	4.6166	3.8135	2.5312	3.8072	5.0810	4.3164	3.4148	4.5336	2.5334	1.5094	2.5219	3.3019	1.5403		5.4337	4.6798	6.1293	5.4029	3.5173	2.7329	4.6708	5.3089	2.7170	3.3254	1.0963	2.1597	2.1595	1.0967
H15	1.0867	4.8781	4.6482	5.8347	2.1540	5.4829	2.1498	3.3952	3.4052	5.0700	5.6407	3.8640	4.6798	5.4337		4.9793	2.4859	6.0018	2.4721	4.5626	6.5675	4.2972	6.2605	4.9526	5.6849	4.7218	5.4609	6.4358
H16	4.8781	1.0867	2.1498	3.3952	5.4829	2.1540	4.6482	5.8347	5.0700	3.4052	3.8640	5.6407	5.4337	4.6798	4.9793		6.0018	2.4859	4.5626	2.4721	4.2972	6.5675	4.9526	6.2605	4.7218	5.6849	6.4358	5.4609
H17	2.1553	6.1079	5.5782	7.5706	1.0865	7.1039	3.4007	2.1554	3.8939	6.1670	7.1463	3.3983	5.4029	6.1293	2.4859	6.0018		7.7170	4.2967	4.9950	8.4721	2.4862	7.7920	4.2946	5.9507	5.8775	5.8752	7.1840
H18	6.1079	2.1553	3.4007	2.1554	7.1039	1.0865	5.5782	7.5706	6.1670	3.8939	3.3983	7.1463	6.1293	5.4029	6.0018	2.4859	7.7170		4.9950	4.2967	2.4862	8.4721	4.2946	7.7920	5.8775	5.9507	7.1840	5.8752
H19	2.1519	3.9323	3.4174	4.0236	3.3984	4.2147	1.0876	3.8681	2.1505	3.1940	3.5207	3.3890	2.7329	3.5173	2.4721	4.5626	4.2967	4.9950		3.7470	4.7063	4.9549	3.9267	4.2893	4.1486	2.4400	3.6736	4.3461
H20	3.9323	2.1519	1.0876	3.8681	4.2147	3.3984	3.4174	4.0236	3.1940	2.1505	3.3890	3.5207	3.5173	2.7329	4.5626	2.4721	4.9950	4.2967	3.7470		4.9549	4.7063	4.2893	3.9267	2.4400	4.1486	4.3461	3.6736
H21	6.5035	3.3954	3.8674	1.0868	7.6374	2.1557	5.5228	7.9011	5.8816	3.4077	2.1497	7.1124	5.3089	4.6708	6.5675	4.2972	8.4721	2.4862	4.7063	4.9549		8.8934	2.4707	7.6222	5.4948	4.8115	6.2398	4.7579
H22	3.3954	6.5035	5.5228	7.9011	2.1557	7.6374	3.8674	1.0868	3.4077	5.8816	7.1124	2.1497	4.6708	5.3089	4.2972	6.5675	2.4862	8.4721	4.9549	4.7063	8.8934		7.6222	2.4707	4.8115	5.4948	4.7579	6.2398
H23	5.8302	3.8659	3.3895	2.1498	6.7856	3.3972	4.5397	6.6764	4.3717	2.1526	1.0886	5.5830	3.3254	2.7170	6.2605	4.9526	7.7920	4.2946	3.9267	4.2893	2.4707	7.6222		5.8583	3.7185	2.8445	4.0541	2.5123
H24	3.8659	5.8302	4.5397	6.6764	3.3972	6.7856	3.3895	2.1498	2.1526	4.3717	5.5830	1.0886	2.7170	3.3254	4.9526	6.2605	4.2946	7.7920	4.2893	3.9267	7.6222	2.4707	5.8583		2.8445	3.7185	2.5123	4.0541
H25	4.7787	4.0338	2.6560	4.5496	4.9561	4.8105	3.7871	4.2056	2.7407	2.1439	3.3872	3.0338	2.1597	1.0963	5.6849	4.7218	5.9507	5.8775	4.1486	2.4400	5.4948	4.8115	3.7185	2.8445		3.0592	2.5130	1.7638
H26	4.0338	4.7787	3.7871	4.2056	4.8105	4.9561	2.6560	4.5496	2.1439	2.7407	3.0338	3.3872	1.0963	2.1597	4.7218	5.6849	5.8775	5.9507	2.4400	4.1486	4.8115	5.4948	2.8445	3.7185	3.0592		1.7638	2.5130
H27	4.5263	5.6380	4.3708	5.5124	4.8090	6.1234	3.3581	4.0577	2.1471	3.4627	4.2083	2.6956	1.0967	2.1595	5.4609	6.4358	5.8752	7.1840	3.6736	4.3461	6.2398	4.7579	4.0541	2.5123	2.5130	1.7638		2.4167
H28	5.6380	4.5263	3.3581	4.0577	6.1234	4.8090	4.3708	5.5124	3.4627	2.1471	2.6956	4.2083	2.1595	1.0967	6.4358	5.4609	7.1840	5.8752	4.3461	3.6736	4.7579	6.2398	2.5123	4.0541	1.7638	2.5130	2.4167

picture of Bibenzyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C8	119.559	C1	C5	H17	120.273
C1	C7	C9	120.764	C1	C7	H19	119.808
C2	C3	C10	120.764	C2	C3	H20	119.808
C2	C6	C4	119.559	C2	C6	H18	120.273
C3	C2	C6	120.176	C3	C2	H16	119.689
C3	C10	C11	118.556	C3	C10	C14	121.128
C4	C6	H18	120.168	C4	C11	C10	120.913
C4	C11	H23	119.677	C5	C1	C7	120.176
C5	C1	H15	120.136	C5	C8	C12	120.029
C5	C8	H22	120.175	C6	C2	H16	120.136
C6	C4	C11	120.029	C6	C4	H21	120.175
C7	C1	H15	119.689	C7	C9	C12	118.556
C7	C9	C13	121.128	C8	C5	H17	120.168
C8	C12	C9	120.913	C8	C12	H24	119.677
C9	C7	H19	119.426	C9	C12	H24	119.409
C9	C13	C14	112.342	C9	C13	H26	109.710
C9	C13	H27	109.935	C10	C3	H20	119.426
C10	C11	H23	119.409	C10	C14	C13	112.342
C10	C14	H25	109.710	C10	C14	H28	109.935
C11	C4	H21	119.796	C11	C10	C14	120.268
C12	C8	H22	119.796	C12	C9	C13	120.268
C13	C14	H25	108.831	C13	C14	H28	108.793
C14	C13	H26	108.831	C14	C13	H27	108.793
H25	C14	H28	107.080	H26	C13	H27	107.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.167
2	C	-0.167
3	C	-0.196
4	C	-0.166
5	C	-0.171
6	C	-0.171
7	C	-0.196
8	C	-0.166
9	C	0.141
10	C	0.141
11	C	-0.211
12	C	-0.211
13	C	-0.379
14	C	-0.379
15	H	0.165
16	H	0.165
17	H	0.163
18	H	0.163
19	H	0.167
20	H	0.167
21	H	0.163
22	H	0.163
23	H	0.155
24	H	0.155
25	H	0.169
26	H	0.169
27	H	0.167
28	H	0.167

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	0.187	0.187
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-86.031	-4.049	0.000
y	-4.049	-76.125	0.000
z	0.000	0.000	-74.855

Traceless
	x	y	z
x	-10.541	-4.049	0.000
y	-4.049	4.318	0.000
z	0.000	0.000	6.223

Polar
3z²-r²	12.446
x²-y²	-9.906
xy	-4.049
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.745	-1.084	0.000
y	-1.084	24.365	0.000
z	0.000	0.000	21.794

<r²> (average value of r²) Å²

<r²>	810.195
(<r²>)^1/2	28.464

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

using model chemistry: wB97X-D/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 C14H14 (Bibenzyl)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)