CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-463.247113
Energy at 298.15K	-463.257410
HF Energy	-463.247113
Nuclear repulsion energy	601.315977

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3082	0.00
2	A	3207	3067	0.00
3	A	3191	3052	0.00
4	A	1685	1612	0.00
5	A	1559	1491	0.00
6	A	1322	1265	0.00
7	A	1221	1168	0.00
8	A	1067	1020	0.00
9	A	1026	982	0.00
10	A	1002	958	0.00
11	A	871	834	0.00
12	A	764	731	0.00
13	A	423	405	0.00
14	A	316	303	0.00
15	A	69	66	0.00
16	B₁	3222	3082	35.52
17	B₁	3204	3065	19.55
18	B₁	3190	3051	8.42
19	B₁	1680	1607	12.49
20	B₁	1530	1463	36.29
21	B₁	1212	1159	0.46
22	B₁	1080	1033	4.09
23	B₁	1036	991	6.56
24	B₁	1023	978	0.81
25	B₁	1000	956	0.64
26	B₁	869	832	0.29
27	B₁	629	602	6.92
28	B₁	415	397	0.31
29	B₂	3213	3073	46.55
30	B₂	3197	3058	1.43
31	B₂	1645	1573	4.15
32	B₂	1474	1410	10.44
33	B₂	1363	1304	0.89
34	B₂	1305	1249	1.32
35	B₂	1184	1133	0.07
36	B₂	1114	1066	9.37
37	B₂	1017	973	0.09
38	B₂	955	914	1.50
39	B₂	805	770	6.49
40	B₂	719	688	12.85
41	B₂	643	615	0.02
42	B₂	563	538	3.80
43	B₂	274	262	0.05
44	B₂	125	120	0.15
45	B₃	3211	3072	9.16
46	B₃	3194	3056	0.03
47	B₃	1662	1590	0.22
48	B₃	1502	1437	1.67
49	B₃	1358	1299	0.02
50	B₃	1332	1274	0.03
51	B₃	1184	1132	0.01
52	B₃	1116	1067	0.83
53	B₃	1017	973	0.09
54	B₃	935	895	3.84
55	B₃	762	729	62.48
56	B₃	721	690	78.95
57	B₃	631	604	0.00
58	B₃	510	488	8.80
59	B₃	367	352	0.34
60	B₃	91	87	1.04

Unscaled Zero Point Vibrational Energy (zpe) 40112.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 38367.8 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/6-311G**

A	B	C
0.09616	0.01830	0.01605

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.742
C2	0.000	0.000	-0.742
C3	-0.455	1.110	1.459
C4	0.455	-1.110	1.459
C5	-0.455	-1.110	-1.459
C6	0.455	1.110	-1.459
C7	-0.453	1.111	2.847
C8	0.453	-1.111	2.847
C9	-0.453	-1.111	-2.847
C10	0.453	1.111	-2.847
C11	0.000	0.000	3.546
C12	0.000	0.000	-3.546
H13	-0.833	1.971	0.921
H14	0.833	-1.971	0.921
H15	-0.833	-1.971	-0.921
H16	0.833	1.971	-0.921
H17	-0.808	1.982	3.385
H18	0.808	-1.982	3.385
H19	-0.808	-1.982	-3.385
H20	0.808	1.982	-3.385
H21	0.000	0.000	4.630
H22	0.000	0.000	-4.630

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		1.4844	1.3971	1.3971	2.5067	2.5067	2.4227	2.4227	3.7844	3.7844	2.8039	4.2883	2.1471	2.1471	2.7099	2.7099	3.4013	3.4013	4.6496	4.6496	3.8877	5.3720
C2	1.4844		2.5067	2.5067	1.3971	1.3971	3.7844	3.7844	2.4227	2.4227	4.2883	2.8039	2.7099	2.7099	2.1471	2.1471	4.6496	4.6496	3.4013	3.4013	5.3720	3.8877
C3	1.3971	2.5067		2.3982	3.6662	3.0566	1.3879	2.7713	4.8450	4.4008	2.4069	5.1469	1.0839	3.3819	3.9109	2.8397	2.1440	3.8553	5.7579	5.0819	3.3899	6.2060
C4	1.3971	2.5067	2.3982		3.0566	3.6662	2.7713	1.3879	4.4008	4.8450	2.4069	5.1469	3.3819	1.0839	2.8397	3.9109	3.8553	2.1440	5.0819	5.7579	3.3899	6.2060
C5	2.5067	1.3971	3.6662	3.0566		2.3982	4.8450	4.4008	1.3879	2.7713	5.1469	2.4069	3.9109	2.8397	1.0839	3.3819	5.7579	5.0819	2.1440	3.8553	6.2060	3.3899
C6	2.5067	1.3971	3.0566	3.6662	2.3982		4.4008	4.8450	2.7713	1.3879	5.1469	2.4069	2.8397	3.9109	3.3819	1.0839	5.0819	5.7579	3.8553	2.1440	6.2060	3.3899
C7	2.4227	3.7844	1.3879	2.7713	4.8450	4.4008		2.3992	6.1122	5.7657	1.3884	6.5048	2.1436	3.8550	4.8823	4.0731	1.0840	3.3832	6.9668	6.4182	2.1488	7.5726
C8	2.4227	3.7844	2.7713	1.3879	4.4008	4.8450	2.3992		5.7657	6.1122	1.3884	6.5048	3.8550	2.1436	4.0731	4.8823	3.3832	1.0840	6.4182	6.9668	2.1488	7.5726
C9	3.7844	2.4227	4.8450	4.4008	1.3879	2.7713	6.1122	5.7657		2.3992	6.5048	1.3884	4.8823	4.0731	2.1436	3.8550	6.9668	6.4182	1.0840	3.3832	7.5726	2.1488
C10	3.7844	2.4227	4.4008	4.8450	2.7713	1.3879	5.7657	6.1122	2.3992		6.5048	1.3884	4.0731	4.8823	3.8550	2.1436	6.4182	6.9668	3.3832	1.0840	7.5726	2.1488
C11	2.8039	4.2883	2.4069	2.4069	5.1469	5.1469	1.3884	1.3884	6.5048	6.5048		7.0922	3.3869	3.3869	4.9528	4.9528	2.1465	2.1465	7.2545	7.2545	1.0838	8.1760
C12	4.2883	2.8039	5.1469	5.1469	2.4069	2.4069	6.5048	6.5048	1.3884	1.3884	7.0922		4.9528	4.9528	3.3869	3.3869	7.2545	7.2545	2.1465	2.1465	8.1760	1.0838
H13	2.1471	2.7099	1.0839	3.3819	3.9109	2.8397	2.1436	3.8550	4.8823	4.0731	3.3869	4.9528		4.2793	4.3503	2.4837	2.4649	4.9390	5.8453	4.6084	4.2821	5.9487
H14	2.1471	2.7099	3.3819	1.0839	2.8397	3.9109	3.8550	2.1436	4.0731	4.8823	3.3869	4.9528	4.2793		2.4837	4.3503	4.9390	2.4649	4.6084	5.8453	4.2821	5.9487
H15	2.7099	2.1471	3.9109	2.8397	1.0839	3.3819	4.8823	4.0731	2.1436	3.8550	4.9528	3.3869	4.3503	2.4837		4.2793	5.8453	4.6084	2.4649	4.9390	5.9487	4.2821
H16	2.7099	2.1471	2.8397	3.9109	3.3819	1.0839	4.0731	4.8823	3.8550	2.1436	4.9528	3.3869	2.4837	4.3503	4.2793		4.6084	5.8453	4.9390	2.4649	5.9487	4.2821
H17	3.4013	4.6496	2.1440	3.8553	5.7579	5.0819	1.0840	3.3832	6.9668	6.4182	2.1465	7.2545	2.4649	4.9390	5.8453	4.6084		4.2810	7.8460	6.9611	2.4759	8.2962
H18	3.4013	4.6496	3.8553	2.1440	5.0819	5.7579	3.3832	1.0840	6.4182	6.9668	2.1465	7.2545	4.9390	2.4649	4.6084	5.8453	4.2810		6.9611	7.8460	2.4759	8.2962
H19	4.6496	3.4013	5.7579	5.0819	2.1440	3.8553	6.9668	6.4182	1.0840	3.3832	7.2545	2.1465	5.8453	4.6084	2.4649	4.9390	7.8460	6.9611		4.2810	8.2962	2.4759
H20	4.6496	3.4013	5.0819	5.7579	3.8553	2.1440	6.4182	6.9668	3.3832	1.0840	7.2545	2.1465	4.6084	5.8453	4.9390	2.4649	6.9611	7.8460	4.2810		8.2962	2.4759
H21	3.8877	5.3720	3.3899	3.3899	6.2060	6.2060	2.1488	2.1488	7.5726	7.5726	1.0838	8.1760	4.2821	4.2821	5.9487	5.9487	2.4759	2.4759	8.2962	8.2962		9.2597
H22	5.3720	3.8877	6.2060	6.2060	3.3899	3.3899	7.5726	7.5726	2.1488	2.1488	8.1760	1.0838	5.9487	5.9487	4.2821	4.2821	8.2962	8.2962	2.4759	2.4759	9.2597

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.876	C1	C2	C6	120.876
C1	C3	C7	120.894	C1	C3	H13	119.323
C1	C4	C8	120.894	C1	C4	H14	119.323
C2	C1	C3	120.876	C2	C1	C4	120.876
C2	C5	C9	120.894	C2	C5	H15	119.323
C2	C6	C10	120.894	C2	C6	H16	119.323
C3	C1	C4	118.249	C3	C7	C11	120.211
C3	C7	H17	119.795	C4	C8	C11	120.211
C4	C8	H18	119.795	C5	C2	C6	118.249
C5	C9	C12	120.211	C5	C9	H19	119.795
C6	C10	C12	120.211	C6	C10	H20	119.795
C7	C3	H13	119.769	C7	C11	C8	119.539
C7	C11	H21	120.230	C8	C4	H14	119.769
C8	C11	H21	120.230	C9	C5	H15	119.769
C9	C12	C10	119.539	C9	C12	H22	120.230
C10	C6	H16	119.769	C10	C12	H22	120.230
C11	C7	H17	119.993	C11	C8	H18	119.993
C12	C9	H19	119.993	C12	C10	H20	119.993

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.054
2	C	-0.054
3	C	-0.089
4	C	-0.089
5	C	-0.089
6	C	-0.089
7	C	-0.108
8	C	-0.108
9	C	-0.108
10	C	-0.108
11	C	-0.105
12	C	-0.105
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114
17	H	0.109
18	H	0.109
19	H	0.109
20	H	0.109
21	H	0.109
22	H	0.109

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	-74.647	0.000	0.000
y	0.000	-63.076	0.000
z	0.000	0.000	-61.017

Traceless
	x	y	z
x	-12.601	0.000	0.000
y	0.000	4.757	0.000
z	0.000	0.000	7.844

Polar
3z²-r²	15.688
x²-y²	-11.572
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	9.519	0.000	0.000
y	0.000	18.290	0.000
z	0.000	0.000	27.820

<r²> (average value of r²) Å²

<r²>	641.868
(<r²>)^1/2	25.335

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: wB97X-D/6-311G**

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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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 C12H10 (biphenyl)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)