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	-461.769180
Energy at 298.15K	-461.778909
HF Energy	-460.251144
Nuclear repulsion energy	599.351335

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	3246	3061	0.00
2	A	3230	3046	0.00
3	A	3216	3033	0.00
4	A	1681	1585	0.00
5	A	1568	1479	0.00
6	A	1342	1266	0.00
7	A	1236	1165	0.00
8	A	1070	1009	0.00
9	A	1027	968	0.00
10	A	892	841	0.00
11	A	838	790	0.00
12	A	762	718	0.00
13	A	408	385	0.00
14	A	312	295	0.00
15	A	72	68	0.00
16	B₁	3245	3060	36.02
17	B₁	3227	3044	9.46
18	B₁	3214	3031	10.74
19	B₁	1672	1577	7.04
20	B₁	1538	1450	33.96
21	B₁	1230	1160	1.22
22	B₁	1085	1023	3.57
23	B₁	1032	973	4.14
24	B₁	1021	963	2.91
25	B₁	887	836	0.56
26	B₁	832	784	0.57
27	B₁	621	586	6.12
28	B₁	397	374	0.31
29	B₂	3236	3051	39.51
30	B₂	3221	3038	0.25
31	B₂	1644	1550	3.43
32	B₂	1499	1413	8.50
33	B₂	1454	1371	2.73
34	B₂	1344	1267	3.81
35	B₂	1215	1146	0.03
36	B₂	1121	1057	6.83
37	B₂	892	841	0.10
38	B₂	876	826	0.45
39	B₂	748	705	17.80
40	B₂	641	605	0.55
41	B₂	585	551	2.70
42	B₂	492	464	0.77
43	B₂	270	255	0.09
44	B₂	118	112	0.09
45	B₃	3235	3050	8.18
46	B₃	3218	3034	0.30
47	B₃	1658	1564	0.12
48	B₃	1513	1426	2.05
49	B₃	1468	1384	0.00
50	B₃	1365	1287	0.05
51	B₃	1215	1146	0.00
52	B₃	1128	1064	0.65
53	B₃	893	842	0.05
54	B₃	867	818	0.93
55	B₃	728	687	123.40
56	B₃	628	593	0.13
57	B₃	562	530	2.71
58	B₃	477	449	4.55
59	B₃	353	333	0.07
60	B₃	93	88	0.72

Unscaled Zero Point Vibrational Energy (zpe) 39827.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 37557.0 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 MP2/6-31G*

A	B	C
0.09504	0.01822	0.01603

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	0.740
C2	0.000	0.000	-0.740
C3	-0.467	1.113	1.457
C4	0.467	-1.113	1.457
C5	-0.467	-1.113	-1.457
C6	0.467	1.113	-1.457
C7	-0.466	1.114	2.853
C8	0.466	-1.114	2.853
C9	-0.466	-1.114	-2.853
C10	0.466	1.114	-2.853
C11	0.000	0.000	3.555
C12	0.000	0.000	-3.555
H13	-0.860	1.970	0.914
H14	0.860	-1.970	0.914
H15	-0.860	-1.970	-0.914
H16	0.860	1.970	-0.914
H17	-0.830	1.984	3.393
H18	0.830	-1.984	3.393
H19	-0.830	-1.984	-3.393
H20	0.830	1.984	-3.393
H21	0.000	0.000	4.642
H22	0.000	0.000	-4.642

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		1.4794	1.4045	1.4045	2.5068	2.5068	2.4335	2.4335	3.7897	3.7897	2.8152	4.2946	2.1564	2.1564	2.7122	2.7122	3.4155	3.4155	4.6589	4.6589	3.9021	5.3814
C2	1.4794		2.5068	2.5068	1.4045	1.4045	3.7897	3.7897	2.4335	2.4335	4.2946	2.8152	2.7122	2.7122	2.1564	2.1564	4.6589	4.6589	3.4155	3.4155	5.3814	3.9021
C3	1.4045	2.5068		2.4147	3.6678	3.0603	1.3954	2.7888	4.8513	4.4095	2.4203	5.1554	1.0874	3.4002	3.9097	2.8493	2.1535	3.8760	5.7663	5.0957	3.4057	6.2173
C4	1.4045	2.5068	2.4147		3.0603	3.6678	2.7888	1.3954	4.4095	4.8513	2.4203	5.1554	3.4002	1.0874	2.8493	3.9097	3.8760	2.1535	5.0957	5.7663	3.4057	6.2173
C5	2.5068	1.4045	3.6678	3.0603		2.4147	4.8513	4.4095	1.3954	2.7888	5.1554	2.4203	3.9097	2.8493	1.0874	3.4002	5.7663	5.0957	2.1535	3.8760	6.2173	3.4057
C6	2.5068	1.4045	3.0603	3.6678	2.4147		4.4095	4.8513	2.7888	1.3954	5.1554	2.4203	2.8493	3.9097	3.4002	1.0874	5.0957	5.7663	3.8760	2.1535	6.2173	3.4057
C7	2.4335	3.7897	1.3954	2.7888	4.8513	4.4095		2.4145	6.1246	5.7807	1.3967	6.5202	2.1551	3.8758	4.8841	4.0842	1.0872	3.4010	6.9812	6.4378	2.1583	7.5909
C8	2.4335	3.7897	2.7888	1.3954	4.4095	4.8513	2.4145		5.7807	6.1246	1.3967	6.5202	3.8758	2.1551	4.0842	4.8841	3.4010	1.0872	6.4378	6.9812	2.1583	7.5909
C9	3.7897	2.4335	4.8513	4.4095	1.3954	2.7888	6.1246	5.7807		2.4145	6.5202	1.3967	4.8841	4.0842	2.1551	3.8758	6.9812	6.4378	1.0872	3.4010	7.5909	2.1583
C10	3.7897	2.4335	4.4095	4.8513	2.7888	1.3954	5.7807	6.1246	2.4145		6.5202	1.3967	4.0842	4.8841	3.8758	2.1551	6.4378	6.9812	3.4010	1.0872	7.5909	2.1583
C11	2.8152	4.2946	2.4203	2.4203	5.1554	5.1554	1.3967	1.3967	6.5202	6.5202		7.1098	3.4046	3.4046	4.9593	4.9593	2.1567	2.1567	7.2732	7.2732	1.0868	8.1966
C12	4.2946	2.8152	5.1554	5.1554	2.4203	2.4203	6.5202	6.5202	1.3967	1.3967	7.1098		4.9593	4.9593	3.4046	3.4046	7.2732	7.2732	2.1567	2.1567	8.1966	1.0868
H13	2.1564	2.7122	1.0874	3.4002	3.9097	2.8493	2.1551	3.8758	4.8841	4.0842	3.4046	4.9593		4.2987	4.3434	2.5107	2.4789	4.9630	5.8470	4.6274	4.3025	5.9575
H14	2.1564	2.7122	3.4002	1.0874	2.8493	3.9097	3.8758	2.1551	4.0842	4.8841	3.4046	4.9593	4.2987		2.5107	4.3434	4.9630	2.4789	4.6274	5.8470	4.3025	5.9575
H15	2.7122	2.1564	3.9097	2.8493	1.0874	3.4002	4.8841	4.0842	2.1551	3.8758	4.9593	3.4046	4.3434	2.5107		4.2987	5.8470	4.6274	2.4789	4.9630	5.9575	4.3025
H16	2.7122	2.1564	2.8493	3.9097	3.4002	1.0874	4.0842	4.8841	3.8758	2.1551	4.9593	3.4046	2.5107	4.3434	4.2987		4.6274	5.8470	4.9630	2.4789	5.9575	4.3025
H17	3.4155	4.6589	2.1535	3.8760	5.7663	5.0957	1.0872	3.4010	6.9812	6.4378	2.1567	7.2732	2.4789	4.9630	5.8470	4.6274		4.3012	7.8610	6.9865	2.4868	8.3177
H18	3.4155	4.6589	3.8760	2.1535	5.0957	5.7663	3.4010	1.0872	6.4378	6.9812	2.1567	7.2732	4.9630	2.4789	4.6274	5.8470	4.3012		6.9865	7.8610	2.4868	8.3177
H19	4.6589	3.4155	5.7663	5.0957	2.1535	3.8760	6.9812	6.4378	1.0872	3.4010	7.2732	2.1567	5.8470	4.6274	2.4789	4.9630	7.8610	6.9865		4.3012	8.3177	2.4868
H20	4.6589	3.4155	5.0957	5.7663	3.8760	2.1535	6.4378	6.9812	3.4010	1.0872	7.2732	2.1567	4.6274	5.8470	4.9630	2.4789	6.9865	7.8610	4.3012		8.3177	2.4868
H21	3.9021	5.3814	3.4057	3.4057	6.2173	6.2173	2.1583	2.1583	7.5909	7.5909	1.0868	8.1966	4.3025	4.3025	5.9575	5.9575	2.4868	2.4868	8.3177	8.3177		9.2835
H22	5.3814	3.9021	6.2173	6.2173	3.4057	3.4057	7.5909	7.5909	2.1583	2.1583	8.1966	1.0868	5.9575	5.9575	4.3025	4.3025	8.3177	8.3177	2.4868	2.4868	9.2835

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.722	C1	C2	C6	120.722
C1	C3	C7	120.718	C1	C3	H13	119.311
C1	C4	C8	120.718	C1	C4	H14	119.311
C2	C1	C3	120.722	C2	C1	C4	120.722
C2	C5	C9	120.718	C2	C5	H15	119.311
C2	C6	C10	120.718	C2	C6	H16	119.311
C3	C1	C4	118.555	C3	C7	C11	120.193
C3	C7	H17	119.809	C4	C8	C11	120.193
C4	C8	H18	119.809	C5	C2	C6	118.555
C5	C9	C12	120.193	C5	C9	H19	119.809
C6	C10	C12	120.193	C6	C10	H20	119.809
C7	C3	H13	119.945	C7	C11	C8	119.623
C7	C11	H21	120.188	C8	C4	H14	119.945
C8	C11	H21	120.188	C9	C5	H15	119.945
C9	C12	C10	119.623	C9	C12	H22	120.188
C10	C6	H16	119.945	C10	C12	H22	120.188
C11	C7	H17	119.998	C11	C8	H18	119.998
C12	C9	H19	119.998	C12	C10	H20	119.998

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)