CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-462.023287
Energy at 298.15K
HF Energy	-460.384859
Nuclear repulsion energy	600.711559

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3074	0.00
2	A	3226	3058	0.00
3	A	3211	3044	0.00
4	A	1651	1565	0.00
5	A	1544	1464	0.00
6	A	1325	1256	0.00
7	A	1214	1151	0.00
8	A	1054	999	0.00
9	A	1013	960	0.00
10	A	769	729	0.00
11	A	755	715	0.00
12	A	698	661	0.00
13	A	310	294	0.00
14	A	296	281	0.00
15	A	70	67	0.00
16	B₁	3242	3074	31.32
17	B₁	3224	3056	7.66
18	B₁	3210	3042	9.47
19	B₁	1644	1559	8.12
20	B₁	1516	1437	26.78
21	B₁	1210	1147	0.61
22	B₁	1070	1015	3.26
23	B₁	1019	966	5.52
24	B₁	1007	954	2.50
25	B₁	762	723	0.20
26	B₁	688	653	0.24
27	B₁	617	585	5.82
28	B₁	245	233	0.69
29	B₂	3232	3064	34.95
30	B₂	3216	3049	0.04
31	B₂	1616	1532	3.05
32	B₂	1474	1397	6.07
33	B₂	1430	1355	1.74
34	B₂	1324	1255	2.55
35	B₂	1193	1131	0.00
36	B₂	1103	1045	8.16
37	B₂	821	778	1.06
38	B₂	751	712	3.17
39	B₂	693	657	19.07
40	B₂	634	601	0.75
41	B₂	521	494	5.91
42	B₂	243	231	0.03
43	B₂	113	107	0.15
44	B₂	1108i	1050i	0.09
45	B₃	3231	3063	7.12
46	B₃	3213	3046	0.27
47	B₃	1630	1546	0.17
48	B₃	1490	1412	1.63
49	B₃	1441	1366	0.00
50	B₃	1345	1275	0.14
51	B₃	1193	1131	0.00
52	B₃	1110	1052	1.13
53	B₃	820	777	3.53
54	B₃	749	710	6.37
55	B₃	682	646	126.95
56	B₃	623	590	0.81
57	B₃	499	473	12.30
58	B₃	328	311	0.48
59	B₃	87	83	0.94
60	B₃	1106i	1048i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37212.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 35273.3 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/TZVP

A	B	C
0.09543	0.01828	0.01613

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

Geometric Data calculated at MP2/TZVP

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.738
C2	0.000	0.000	-0.738
C3	-0.470	1.111	1.450
C4	0.470	-1.111	1.450
C5	-0.470	-1.111	-1.450
C6	0.470	1.111	-1.450
C7	-0.464	1.112	2.842
C8	0.464	-1.112	2.842
C9	-0.464	-1.112	-2.842
C10	0.464	1.112	-2.842
C11	0.000	0.000	3.542
C12	0.000	0.000	-3.542
H13	-0.861	1.964	0.907
H14	0.861	-1.964	0.907
H15	-0.861	-1.964	-0.907
H16	0.861	1.964	-0.907
H17	-0.838	1.974	3.381
H18	0.838	-1.974	3.381
H19	-0.838	-1.974	-3.381
H20	0.838	1.974	-3.381
H21	0.000	0.000	4.625
H22	0.000	0.000	-4.625

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		1.4753	1.4006	1.4006	2.4979	2.4979	2.4251	2.4251	3.7771	3.7771	2.8045	4.2798	2.1510	2.1510	2.7022	2.7022	3.4044	3.4044	4.6440	4.6440	3.8876	5.3629
C2	1.4753		2.4979	2.4979	1.4006	1.4006	3.7771	3.7771	2.4251	2.4251	4.2798	2.8045	2.7022	2.7022	2.1510	2.1510	4.6440	4.6440	3.4044	3.4044	5.3629	3.8876
C3	1.4006	2.4979		2.4122	3.6527	3.0480	1.3922	2.7845	4.8334	4.3921	2.4151	5.1355	1.0842	3.3940	3.8934	2.8378	2.1477	3.8679	5.7440	5.0791	3.3968	6.1936
C4	1.4006	2.4979	2.4122		3.0480	3.6527	2.7845	1.3922	4.3921	4.8334	2.4151	5.1355	3.3940	1.0842	2.8378	3.8934	3.8679	2.1477	5.0791	5.7440	3.3968	6.1936
C5	2.4979	1.4006	3.6527	3.0480		2.4122	4.8334	4.3921	1.3922	2.7845	5.1355	2.4151	3.8934	2.8378	1.0842	3.3940	5.7440	5.0791	2.1477	3.8679	6.1936	3.3968
C6	2.4979	1.4006	3.0480	3.6527	2.4122		4.3921	4.8334	2.7845	1.3922	5.1355	2.4151	2.8378	3.8934	3.3940	1.0842	5.0791	5.7440	3.8679	2.1477	6.1936	3.3968
C7	2.4251	3.7771	1.3922	2.7845	4.8334	4.3921		2.4107	6.1039	5.7592	1.3940	6.4969	2.1512	3.8684	4.8656	4.0662	1.0835	3.3935	6.9569	6.4163	2.1524	7.5639
C8	2.4251	3.7771	2.7845	1.3922	4.3921	4.8334	2.4107		5.7592	6.1039	1.3940	6.4969	3.8684	2.1512	4.0662	4.8656	3.3935	1.0835	6.4163	6.9569	2.1524	7.5639
C9	3.7771	2.4251	4.8334	4.3921	1.3922	2.7845	6.1039	5.7592		2.4107	6.4969	1.3940	4.8656	4.0662	2.1512	3.8684	6.9569	6.4163	1.0835	3.3935	7.5639	2.1524
C10	3.7771	2.4251	4.3921	4.8334	2.7845	1.3922	5.7592	6.1039	2.4107		6.4969	1.3940	4.0662	4.8656	3.8684	2.1512	6.4163	6.9569	3.3935	1.0835	7.5639	2.1524
C11	2.8045	4.2798	2.4151	2.4151	5.1355	5.1355	1.3940	1.3940	6.4969	6.4969		7.0843	3.3975	3.3975	4.9387	4.9387	2.1510	2.1510	7.2482	7.2482	1.0831	8.1674
C12	4.2798	2.8045	5.1355	5.1355	2.4151	2.4151	6.4969	6.4969	1.3940	1.3940	7.0843		4.9387	4.9387	3.3975	3.3975	7.2482	7.2482	2.1510	2.1510	8.1674	1.0831
H13	2.1510	2.7022	1.0842	3.3940	3.8934	2.8378	2.1512	3.8684	4.8656	4.0662	3.3975	4.9387		4.2886	4.3260	2.5012	2.4747	4.9519	5.8221	4.6127	4.2925	5.9331
H14	2.1510	2.7022	3.3940	1.0842	2.8378	3.8934	3.8684	2.1512	4.0662	4.8656	3.3975	4.9387	4.2886		2.5012	4.3260	4.9519	2.4747	4.6127	5.8221	4.2925	5.9331
H15	2.7022	2.1510	3.8934	2.8378	1.0842	3.3940	4.8656	4.0662	2.1512	3.8684	4.9387	3.3975	4.3260	2.5012		4.2886	5.8221	4.6127	2.4747	4.9519	5.9331	4.2925
H16	2.7022	2.1510	2.8378	3.8934	3.3940	1.0842	4.0662	4.8656	3.8684	2.1512	4.9387	3.3975	2.5012	4.3260	4.2886		4.6127	5.8221	4.9519	2.4747	5.9331	4.2925
H17	3.4044	4.6440	2.1477	3.8679	5.7440	5.0791	1.0835	3.3935	6.9569	6.4163	2.1510	7.2482	2.4747	4.9519	5.8221	4.6127		4.2900	7.8311	6.9675	2.4796	8.2889
H18	3.4044	4.6440	3.8679	2.1477	5.0791	5.7440	3.3935	1.0835	6.4163	6.9569	2.1510	7.2482	4.9519	2.4747	4.6127	5.8221	4.2900		6.9675	7.8311	2.4796	8.2889
H19	4.6440	3.4044	5.7440	5.0791	2.1477	3.8679	6.9569	6.4163	1.0835	3.3935	7.2482	2.1510	5.8221	4.6127	2.4747	4.9519	7.8311	6.9675		4.2900	8.2889	2.4796
H20	4.6440	3.4044	5.0791	5.7440	3.8679	2.1477	6.4163	6.9569	3.3935	1.0835	7.2482	2.1510	4.6127	5.8221	4.9519	2.4747	6.9675	7.8311	4.2900		8.2889	2.4796
H21	3.8876	5.3629	3.3968	3.3968	6.1936	6.1936	2.1524	2.1524	7.5639	7.5639	1.0831	8.1674	4.2925	4.2925	5.9331	5.9331	2.4796	2.4796	8.2889	8.2889		9.2505
H22	5.3629	3.8876	6.1936	6.1936	3.3968	3.3968	7.5639	7.5639	2.1524	2.1524	8.1674	1.0831	5.9331	5.9331	4.2925	4.2925	8.2889	8.2889	2.4796	2.4796	9.2505

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.558	C1	C2	C6	120.558
C1	C3	C7	120.527	C1	C3	H13	119.367
C1	C4	C8	120.527	C1	C4	H14	119.367
C2	C1	C3	120.558	C2	C1	C4	120.558
C2	C5	C9	120.527	C2	C5	H15	119.367
C2	C6	C10	120.527	C2	C6	H16	119.367
C3	C1	C4	118.883	C3	C7	C11	120.182
C3	C7	H17	119.821	C4	C8	C11	120.182
C4	C8	H18	119.821	C5	C2	C6	118.883
C5	C9	C12	120.182	C5	C9	H19	119.821
C6	C10	C12	120.182	C6	C10	H20	119.821
C7	C3	H13	120.091	C7	C11	C8	119.696
C7	C11	H21	120.152	C8	C4	H14	120.091
C8	C11	H21	120.152	C9	C5	H15	120.091
C9	C12	C10	119.696	C9	C12	H22	120.152
C10	C6	H16	120.091	C10	C12	H22	120.152
C11	C7	H17	119.988	C11	C8	H18	119.988
C12	C9	H19	119.988	C12	C10	H20	119.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)