CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-461.848626
Energy at 298.15K	-461.858409
HF Energy	-460.269825
Nuclear repulsion energy	599.779599

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3071	0.00
2	A	3263	3056	0.00
3	A	3249	3043	0.00
4	A	1683	1576	0.00
5	A	1570	1470	0.00
6	A	1343	1258	0.00
7	A	1229	1151	0.00
8	A	1069	1001	0.00
9	A	1025	960	0.00
10	A	914	856	0.00
11	A	847	793	0.00
12	A	761	712	0.00
13	A	406	381	0.00
14	A	312	292	0.00
15	A	73	68	0.00
16	B₁	3279	3071	37.27
17	B₁	3261	3053	10.82
18	B₁	3247	3041	10.96
19	B₁	1675	1569	7.00
20	B₁	1539	1442	27.97
21	B₁	1223	1146	1.04
22	B₁	1084	1015	2.39
23	B₁	1032	966	3.79
24	B₁	1019	954	3.30
25	B₁	909	851	0.58
26	B₁	841	788	0.49
27	B₁	619	580	6.15
28	B₁	394	369	0.32
29	B₂	3269	3062	43.10
30	B₂	3254	3047	0.17
31	B₂	1646	1541	2.99
32	B₂	1501	1405	6.69
33	B₂	1456	1363	2.19
34	B₂	1342	1257	3.64
35	B₂	1208	1131	0.04
36	B₂	1118	1047	6.24
37	B₂	912	854	0.07
38	B₂	888	832	0.34
39	B₂	751	703	15.43
40	B₂	640	599	0.47
41	B₂	581	544	2.32
42	B₂	486	455	0.56
43	B₂	269	252	0.08
44	B₂	118	111	0.07
45	B₃	3268	3060	8.64
46	B₃	3250	3044	0.37
47	B₃	1660	1555	0.11
48	B₃	1514	1418	1.59
49	B₃	1469	1376	0.00
50	B₃	1365	1278	0.06
51	B₃	1208	1131	0.00
52	B₃	1125	1053	0.59
53	B₃	913	855	0.01
54	B₃	880	824	0.88
55	B₃	731	685	110.00
56	B₃	627	587	0.09
57	B₃	555	520	2.23
58	B₃	472	442	3.82
59	B₃	353	331	0.07
60	B₃	93	87	0.64

Unscaled Zero Point Vibrational Energy (zpe) 40032.4 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 37490.4 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 MP2/6-31G**

A	B	C
0.09517	0.01825	0.01604

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

Geometric Data calculated at MP2/6-31G**

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.739
C2	0.000	0.000	-0.739
C3	-0.452	1.120	1.453
C4	0.452	-1.120	1.453
C5	-0.452	-1.120	-1.453
C6	0.452	1.120	-1.453
C7	-0.449	1.121	2.848
C8	0.449	-1.121	2.848
C9	-0.449	-1.121	-2.848
C10	0.449	1.121	-2.848
C11	0.000	0.000	3.550
C12	0.000	0.000	-3.550
H13	-0.828	1.979	0.911
H14	0.828	-1.979	0.911
H15	-0.828	-1.979	-0.911
H16	0.828	1.979	-0.911
H17	-0.807	1.989	3.386
H18	0.807	-1.989	3.386
H19	-0.807	-1.989	-3.386
H20	0.807	1.989	-3.386
H21	0.000	0.000	4.632
H22	0.000	0.000	-4.632

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		1.4773	1.4034	1.4034	2.5027	2.5027	2.4304	2.4304	3.7843	3.7843	2.8109	4.2882	2.1523	2.1523	2.7060	2.7060	3.4087	3.4087	4.6501	4.6501	3.8935	5.3708
C2	1.4773		2.5027	2.5027	1.4034	1.4034	3.7843	3.7843	2.4304	2.4304	4.2882	2.8109	2.7060	2.7060	2.1523	2.1523	4.6501	4.6501	3.4087	3.4087	5.3708	3.8935
C3	1.4034	2.5027		2.4156	3.6695	3.0443	1.3945	2.7889	4.8498	4.3947	2.4192	5.1466	1.0835	3.3968	3.9159	2.8223	2.1489	3.8718	5.7632	5.0758	3.4005	6.2042
C4	1.4034	2.5027	2.4156		3.0443	3.6695	2.7889	1.3945	4.3947	4.8498	2.4192	5.1466	3.3968	1.0835	2.8223	3.9159	3.8718	2.1489	5.0758	5.7632	3.4005	6.2042
C5	2.5027	1.4034	3.6695	3.0443		2.4156	4.8498	4.3947	1.3945	2.7889	5.1466	2.4192	3.9159	2.8223	1.0835	3.3968	5.7632	5.0758	2.1489	3.8718	6.2042	3.4005
C6	2.5027	1.4034	3.0443	3.6695	2.4156		4.3947	4.8498	2.7889	1.3945	5.1466	2.4192	2.8223	3.9159	3.3968	1.0835	5.0758	5.7632	3.8718	2.1489	6.2042	3.4005
C7	2.4304	3.7843	1.3945	2.7889	4.8498	4.3947		2.4147	6.1209	5.7662	1.3964	6.5103	2.1526	3.8721	4.8866	4.0613	1.0829	3.3973	6.9760	6.4185	2.1543	7.5768
C8	2.4304	3.7843	2.7889	1.3945	4.3947	4.8498	2.4147		5.7662	6.1209	1.3964	6.5103	3.8721	2.1526	4.0613	4.8866	3.3973	1.0829	6.4185	6.9760	2.1543	7.5768
C9	3.7843	2.4304	4.8498	4.3947	1.3945	2.7889	6.1209	5.7662		2.4147	6.5103	1.3964	4.8866	4.0613	2.1526	3.8721	6.9760	6.4185	1.0829	3.3973	7.5768	2.1543
C10	3.7843	2.4304	4.3947	4.8498	2.7889	1.3945	5.7662	6.1209	2.4147		6.5103	1.3964	4.0613	4.8866	3.8721	2.1526	6.4185	6.9760	3.3973	1.0829	7.5768	2.1543
C11	2.8109	4.2882	2.4192	2.4192	5.1466	5.1466	1.3964	1.3964	6.5103	6.5103		7.0990	3.4010	3.4010	4.9493	4.9493	2.1532	2.1532	7.2604	7.2604	1.0826	8.1816
C12	4.2882	2.8109	5.1466	5.1466	2.4192	2.4192	6.5103	6.5103	1.3964	1.3964	7.0990		4.9493	4.9493	3.4010	3.4010	7.2604	7.2604	2.1532	2.1532	8.1816	1.0826
H13	2.1523	2.7060	1.0835	3.3968	3.9159	2.8223	2.1526	3.8721	4.8866	4.0613	3.4010	4.9493		4.2908	4.3575	2.4611	2.4757	4.9551	5.8492	4.5974	4.2956	5.9434
H14	2.1523	2.7060	3.3968	1.0835	2.8223	3.9159	3.8721	2.1526	4.0613	4.8866	3.4010	4.9493	4.2908		2.4611	4.3575	4.9551	2.4757	4.5974	5.8492	4.2956	5.9434
H15	2.7060	2.1523	3.9159	2.8223	1.0835	3.3968	4.8866	4.0613	2.1526	3.8721	4.9493	3.4010	4.3575	2.4611		4.2908	5.8492	4.5974	2.4757	4.9551	5.9434	4.2956
H16	2.7060	2.1523	2.8223	3.9159	3.3968	1.0835	4.0613	4.8866	3.8721	2.1526	4.9493	3.4010	2.4611	4.3575	4.2908		4.5974	5.8492	4.9551	2.4757	5.9434	4.2956
H17	3.4087	4.6501	2.1489	3.8718	5.7632	5.0758	1.0829	3.3973	6.9760	6.4185	2.1532	7.2604	2.4757	4.9551	5.8492	4.5974		4.2940	7.8546	6.9622	2.4824	8.3008
H18	3.4087	4.6501	3.8718	2.1489	5.0758	5.7632	3.3973	1.0829	6.4185	6.9760	2.1532	7.2604	4.9551	2.4757	4.5974	5.8492	4.2940		6.9622	7.8546	2.4824	8.3008
H19	4.6501	3.4087	5.7632	5.0758	2.1489	3.8718	6.9760	6.4185	1.0829	3.3973	7.2604	2.1532	5.8492	4.5974	2.4757	4.9551	7.8546	6.9622		4.2940	8.3008	2.4824
H20	4.6501	3.4087	5.0758	5.7632	3.8718	2.1489	6.4185	6.9760	3.3973	1.0829	7.2604	2.1532	4.5974	5.8492	4.9551	2.4757	6.9622	7.8546	4.2940		8.3008	2.4824
H21	3.8935	5.3708	3.4005	3.4005	6.2042	6.2042	2.1543	2.1543	7.5768	7.5768	1.0826	8.1816	4.2956	4.2956	5.9434	5.9434	2.4824	2.4824	8.3008	8.3008		9.2642
H22	5.3708	3.8935	6.2042	6.2042	3.4005	3.4005	7.5768	7.5768	2.1543	2.1543	8.1816	1.0826	5.9434	5.9434	4.2956	4.2956	8.3008	8.3008	2.4824	2.4824	9.2642

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.614	C1	C2	C6	120.614
C1	C3	C7	120.596	C1	C3	H13	119.306
C1	C4	C8	120.596	C1	C4	H14	119.306
C2	C1	C3	120.614	C2	C1	C4	120.614
C2	C5	C9	120.596	C2	C5	H15	119.306
C2	C6	C10	120.596	C2	C6	H16	119.306
C3	C1	C4	118.771	C3	C7	C11	120.180
C3	C7	H17	119.786	C4	C8	C11	120.180
C4	C8	H18	119.786	C5	C2	C6	118.771
C5	C9	C12	120.180	C5	C9	H19	119.786
C6	C10	C12	120.180	C6	C10	H20	119.786
C7	C3	H13	120.083	C7	C11	C8	119.676
C7	C11	H21	120.162	C8	C4	H14	120.083
C8	C11	H21	120.162	C9	C5	H15	120.083
C9	C12	C10	119.676	C9	C12	H22	120.162
C10	C6	H16	120.083	C10	C12	H22	120.162
C11	C7	H17	120.030	C11	C8	H18	120.030
C12	C9	H19	120.030	C12	C10	H20	120.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)