CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-461.896706
Energy at 298.15K
HF Energy	-460.270571
Nuclear repulsion energy	599.956067

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.09549	0.01822	0.01600

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

Geometric Data calculated at MP3/6-31+G**

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.744
C2	0.000	0.000	-0.744
C3	-0.458	1.114	1.462
C4	0.458	-1.114	1.462
C5	-0.458	-1.114	-1.462
C6	0.458	1.114	-1.462
C7	-0.458	1.114	2.855
C8	0.458	-1.114	2.855
C9	-0.458	-1.114	-2.855
C10	0.458	1.114	-2.855
C11	0.000	0.000	3.556
C12	0.000	0.000	-3.556
H13	-0.837	1.969	0.923
H14	0.837	-1.969	0.923
H15	-0.837	-1.969	-0.923
H16	0.837	1.969	-0.923
H17	-0.812	1.982	3.392
H18	0.812	-1.982	3.392
H19	-0.812	-1.982	-3.392
H20	0.812	1.982	-3.392
H21	0.000	0.000	4.636
H22	0.000	0.000	-4.636

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		1.4876	1.4019	1.4019	2.5127	2.5127	2.4306	2.4306	3.7949	3.7949	2.8125	4.3001	2.1476	2.1476	2.7128	2.7128	3.4055	3.4055	4.6571	4.6571	3.8921	5.3797
C2	1.4876		2.5127	2.5127	1.4019	1.4019	3.7949	3.7949	2.4306	2.4306	4.3001	2.8125	2.7128	2.7128	2.1476	2.1476	4.6571	4.6571	3.4055	3.4055	5.3797	3.8921
C3	1.4019	2.5127		2.4084	3.6749	3.0634	1.3933	2.7827	4.8574	4.4127	2.4162	5.1604	1.0797	3.3872	3.9162	2.8459	2.1457	3.8626	5.7672	5.0911	3.3951	6.2152
C4	1.4019	2.5127	2.4084		3.0634	3.6749	2.7827	1.3933	4.4127	4.8574	2.4162	5.1604	3.3872	1.0797	2.8459	3.9162	3.8626	2.1457	5.0911	5.7672	3.3951	6.2152
C5	2.5127	1.4019	3.6749	3.0634		2.4084	4.8574	4.4127	1.3933	2.7827	5.1604	2.4162	3.9162	2.8459	1.0797	3.3872	5.7672	5.0911	2.1457	3.8626	6.2152	3.3951
C6	2.5127	1.4019	3.0634	3.6749	2.4084		4.4127	4.8574	2.7827	1.3933	5.1604	2.4162	2.8459	3.9162	3.3872	1.0797	5.0911	5.7672	3.8626	2.1457	6.2152	3.3951
C7	2.4306	3.7949	1.3933	2.7827	4.8574	4.4127		2.4092	6.1291	5.7828	1.3939	6.5234	2.1462	3.8622	4.8915	4.0848	1.0799	3.3890	6.9806	6.4330	2.1501	7.5870
C8	2.4306	3.7949	2.7827	1.3933	4.4127	4.8574	2.4092		5.7828	6.1291	1.3939	6.5234	3.8622	2.1462	4.0848	4.8915	3.3890	1.0799	6.4330	6.9806	2.1501	7.5870
C9	3.7949	2.4306	4.8574	4.4127	1.3933	2.7827	6.1291	5.7828		2.4092	6.5234	1.3939	4.8915	4.0848	2.1462	3.8622	6.9806	6.4330	1.0799	3.3890	7.5870	2.1501
C10	3.7949	2.4306	4.4127	4.8574	2.7827	1.3933	5.7828	6.1291	2.4092		6.5234	1.3939	4.0848	4.8915	3.8622	2.1462	6.4330	6.9806	3.3890	1.0799	7.5870	2.1501
C11	2.8125	4.3001	2.4162	2.4162	5.1604	5.1604	1.3939	1.3939	6.5234	6.5234		7.1126	3.3930	3.3930	4.9646	4.9646	2.1480	2.1480	7.2705	7.2705	1.0796	8.1922
C12	4.3001	2.8125	5.1604	5.1604	2.4162	2.4162	6.5234	6.5234	1.3939	1.3939	7.1126		4.9646	4.9646	3.3930	3.3930	7.2705	7.2705	2.1480	2.1480	8.1922	1.0796
H13	2.1476	2.7128	1.0797	3.3872	3.9162	2.8459	2.1462	3.8622	4.8915	4.0848	3.3930	4.9646		4.2801	4.3502	2.4931	2.4684	4.9421	5.8509	4.6193	4.2851	5.9569
H14	2.1476	2.7128	3.3872	1.0797	2.8459	3.9162	3.8622	2.1462	4.0848	4.8915	3.3930	4.9646	4.2801		2.4931	4.3502	4.9421	2.4684	4.6193	5.8509	4.2851	5.9569
H15	2.7128	2.1476	3.9162	2.8459	1.0797	3.3872	4.8915	4.0848	2.1462	3.8622	4.9646	3.3930	4.3502	2.4931		4.2801	5.8509	4.6193	2.4684	4.9421	5.9569	4.2851
H16	2.7128	2.1476	2.8459	3.9162	3.3872	1.0797	4.0848	4.8915	3.8622	2.1462	4.9646	3.3930	2.4931	4.3502	4.2801		4.6193	5.8509	4.9421	2.4684	5.9569	4.2851
H17	3.4055	4.6571	2.1457	3.8626	5.7672	5.0911	1.0799	3.3890	6.9806	6.4330	2.1480	7.2705	2.4684	4.9421	5.8509	4.6193		4.2833	7.8565	6.9747	2.4769	8.3083
H18	3.4055	4.6571	3.8626	2.1457	5.0911	5.7672	3.3890	1.0799	6.4330	6.9806	2.1480	7.2705	4.9421	2.4684	4.6193	5.8509	4.2833		6.9747	7.8565	2.4769	8.3083
H19	4.6571	3.4055	5.7672	5.0911	2.1457	3.8626	6.9806	6.4330	1.0799	3.3890	7.2705	2.1480	5.8509	4.6193	2.4684	4.9421	7.8565	6.9747		4.2833	8.3083	2.4769
H20	4.6571	3.4055	5.0911	5.7672	3.8626	2.1457	6.4330	6.9806	3.3890	1.0799	7.2705	2.1480	4.6193	5.8509	4.9421	2.4684	6.9747	7.8565	4.2833		8.3083	2.4769
H21	3.8921	5.3797	3.3951	3.3951	6.2152	6.2152	2.1501	2.1501	7.5870	7.5870	1.0796	8.1922	4.2851	4.2851	5.9569	5.9569	2.4769	2.4769	8.3083	8.3083		9.2718
H22	5.3797	3.8921	6.2152	6.2152	3.3951	3.3951	7.5870	7.5870	2.1501	2.1501	8.1922	1.0796	5.9569	5.9569	4.2851	4.2851	8.3083	8.3083	2.4769	2.4769	9.2718

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.797	C1	C2	C6	120.797
C1	C3	C7	120.812	C1	C3	H13	119.288
C1	C4	C8	120.812	C1	C4	H14	119.288
C2	C1	C3	120.797	C2	C1	C4	120.797
C2	C5	C9	120.812	C2	C5	H15	119.288
C2	C6	C10	120.812	C2	C6	H16	119.288
C3	C1	C4	118.406	C3	C7	C11	120.197
C3	C7	H17	119.818	C4	C8	C11	120.197
C4	C8	H18	119.818	C5	C2	C6	118.406
C5	C9	C12	120.197	C5	C9	H19	119.818
C6	C10	C12	120.197	C6	C10	H20	119.818
C7	C3	H13	119.883	C7	C11	C8	119.575
C7	C11	H21	120.213	C8	C4	H14	119.883
C8	C11	H21	120.213	C9	C5	H15	119.883
C9	C12	C10	119.575	C9	C12	H22	120.213
C10	C6	H16	119.883	C10	C12	H22	120.213
C11	C7	H17	119.984	C11	C8	H18	119.984
C12	C9	H19	119.984	C12	C10	H20	119.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)