CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-462.477348
Energy at 298.15K
HF Energy	-460.400232
Nuclear repulsion energy	603.727019

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=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
0.09653	0.01856	0.01615

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.732
C2	0.000	0.000	-0.732
C3	-0.400	1.129	1.445
C4	0.400	-1.129	1.445
C5	-0.400	-1.129	-1.445
C6	0.400	1.129	-1.445
C7	-0.400	1.131	2.831
C8	0.400	-1.131	2.831
C9	-0.400	-1.131	-2.831
C10	0.400	1.131	-2.831
C11	0.000	0.000	3.530
C12	0.000	0.000	-3.530
H13	-0.736	2.000	0.907
H14	0.736	-2.000	0.907
H15	-0.736	-2.000	-0.907
H16	0.736	2.000	-0.907
H17	-0.720	2.010	3.365
H18	0.720	-2.010	3.365
H19	-0.720	-2.010	-3.365
H20	0.720	2.010	-3.365
H21	0.000	0.000	4.606
H22	0.000	0.000	-4.606

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		1.4634	1.3942	1.3942	2.4845	2.4845	2.4178	2.4178	3.7592	3.7592	2.7980	4.2614	2.1388	2.1388	2.6890	2.6890	3.3897	3.3897	4.6193	4.6193	3.8743	5.3378
C2	1.4634		2.4845	2.4845	1.3942	1.3942	3.7592	3.7592	2.4178	2.4178	4.2614	2.7980	2.6890	2.6890	2.1388	2.1388	4.6193	4.6193	3.3897	3.3897	5.3378	3.8743
C3	1.3942	2.4845		2.3958	3.6678	2.9985	1.3860	2.7692	4.8366	4.3500	2.4044	5.1169	1.0776	3.3726	3.9296	2.7538	2.1361	3.8461	5.7523	5.0161	3.3804	6.1684
C4	1.3942	2.4845	2.3958		2.9985	3.6678	2.7692	1.3860	4.3500	4.8366	2.4044	5.1169	3.3726	1.0776	2.7538	3.9296	3.8461	2.1361	5.0161	5.7523	3.3804	6.1684
C5	2.4845	1.3942	3.6678	2.9985		2.3958	4.8366	4.3500	1.3860	2.7692	5.1169	2.4044	3.9296	2.7538	1.0776	3.3726	5.7523	5.0161	2.1361	3.8461	6.1684	3.3804
C6	2.4845	1.3942	2.9985	3.6678	2.3958		4.3500	4.8366	2.7692	1.3860	5.1169	2.4044	2.7538	3.9296	3.3726	1.0776	5.0161	5.7523	3.8461	2.1361	6.1684	3.3804
C7	2.4178	3.7592	1.3860	2.7692	4.8366	4.3500		2.3990	6.0971	5.7181	1.3882	6.4728	2.1376	3.8465	4.8882	4.0028	1.0769	3.3768	6.9536	6.3570	2.1423	7.5331
C8	2.4178	3.7592	2.7692	1.3860	4.3500	4.8366	2.3990		5.7181	6.0971	1.3882	6.4728	3.8465	2.1376	4.0028	4.8882	3.3768	1.0769	6.3570	6.9536	2.1423	7.5331
C9	3.7592	2.4178	4.8366	4.3500	1.3860	2.7692	6.0971	5.7181		2.3990	6.4728	1.3882	4.8882	4.0028	2.1376	3.8465	6.9536	6.3570	1.0769	3.3768	7.5331	2.1423
C10	3.7592	2.4178	4.3500	4.8366	2.7692	1.3860	5.7181	6.0971	2.3990		6.4728	1.3882	4.0028	4.8882	3.8465	2.1376	6.3570	6.9536	3.3768	1.0769	7.5331	2.1423
C11	2.7980	4.2614	2.4044	2.4044	5.1169	5.1169	1.3882	1.3882	6.4728	6.4728		7.0594	3.3793	3.3793	4.9226	4.9226	2.1412	2.1412	7.2173	7.2173	1.0763	8.1357
C12	4.2614	2.7980	5.1169	5.1169	2.4044	2.4044	6.4728	6.4728	1.3882	1.3882	7.0594		4.9226	4.9226	3.3793	3.3793	7.2173	7.2173	2.1412	2.1412	8.1357	1.0763
H13	2.1388	2.6890	1.0776	3.3726	3.9296	2.7538	2.1376	3.8465	4.8882	4.0028	3.3793	4.9226		4.2632	4.3931	2.3373	2.4573	4.9234	5.8594	4.5135	4.2689	5.9112
H14	2.1388	2.6890	3.3726	1.0776	2.7538	3.9296	3.8465	2.1376	4.0028	4.8882	3.3793	4.9226	4.2632		2.3373	4.3931	4.9234	2.4573	4.5135	5.8594	4.2689	5.9112
H15	2.6890	2.1388	3.9296	2.7538	1.0776	3.3726	4.8882	4.0028	2.1376	3.8465	4.9226	3.3793	4.3931	2.3373		4.2632	5.8594	4.5135	2.4573	4.9234	5.9112	4.2689
H16	2.6890	2.1388	2.7538	3.9296	3.3726	1.0776	4.0028	4.8882	3.8465	2.1376	4.9226	3.3793	2.3373	4.3931	4.2632		4.5135	5.8594	4.9234	2.4573	5.9112	4.2689
H17	3.3897	4.6193	2.1361	3.8461	5.7523	5.0161	1.0769	3.3768	6.9536	6.3570	2.1412	7.2173	2.4573	4.9234	5.8594	4.5135		4.2697	7.8385	6.8816	2.4695	8.2516
H18	3.3897	4.6193	3.8461	2.1361	5.0161	5.7523	3.3768	1.0769	6.3570	6.9536	2.1412	7.2173	4.9234	2.4573	4.5135	5.8594	4.2697		6.8816	7.8385	2.4695	8.2516
H19	4.6193	3.3897	5.7523	5.0161	2.1361	3.8461	6.9536	6.3570	1.0769	3.3768	7.2173	2.1412	5.8594	4.5135	2.4573	4.9234	7.8385	6.8816		4.2697	8.2516	2.4695
H20	4.6193	3.3897	5.0161	5.7523	3.8461	2.1361	6.3570	6.9536	3.3768	1.0769	7.2173	2.1412	4.5135	5.8594	4.9234	2.4573	6.8816	7.8385	4.2697		8.2516	2.4695
H21	3.8743	5.3378	3.3804	3.3804	6.1684	6.1684	2.1423	2.1423	7.5331	7.5331	1.0763	8.1357	4.2689	4.2689	5.9112	5.9112	2.4695	2.4695	8.2516	8.2516		9.2121
H22	5.3378	3.8743	6.1684	6.1684	3.3804	3.3804	7.5331	7.5331	2.1423	2.1423	8.1357	1.0763	5.9112	5.9112	4.2689	4.2689	8.2516	8.2516	2.4695	2.4695	9.2121

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.770	C1	C2	C6	120.770
C1	C3	C7	120.835	C1	C3	H13	119.287
C1	C4	C8	120.835	C1	C4	H14	119.287
C2	C1	C3	120.770	C2	C1	C4	120.770
C2	C5	C9	120.835	C2	C5	H15	119.287
C2	C6	C10	120.835	C2	C6	H16	119.287
C3	C1	C4	118.460	C3	C7	C11	120.155
C3	C7	H17	119.773	C4	C8	C11	120.155
C4	C8	H18	119.773	C5	C2	C6	118.460
C5	C9	C12	120.155	C5	C9	H19	119.773
C6	C10	C12	120.155	C6	C10	H20	119.773
C7	C3	H13	119.858	C7	C11	C8	119.558
C7	C11	H21	120.221	C8	C4	H14	119.858
C8	C11	H21	120.221	C9	C5	H15	119.858
C9	C12	C10	119.558	C9	C12	H22	120.221
C10	C6	H16	119.858	C10	C12	H22	120.221
C11	C7	H17	120.069	C11	C8	H18	120.069
C12	C9	H19	120.069	C12	C10	H20	120.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)