CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-455.358507
Energy at 298.15K	-455.368166
HF Energy	-454.633098
Nuclear repulsion energy	589.720024

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3137	0.00
2	A	3517	3126	0.00
3	A	3505	3115	0.00
4	A	1750	1555	0.00
5	A	1654	1471	0.00
6	A	1395	1240	0.00
7	A	1285	1143	0.00
8	A	1110	987	0.00
9	A	1075	956	0.00
10	A	1060	943	0.00
11	A	930	827	0.00
12	A	787	700	0.00
13	A	442	393	0.00
14	A	324	288	0.00
15	A	66	58	0.00
16	B₁	3528	3136	3.58
17	B₁	3515	3124	3.05
18	B₁	3504	3115	0.11
19	B₁	1737	1544	7.24
20	B₁	1623	1442	28.45
21	B₁	1276	1134	0.29
22	B₁	1126	1001	6.43
23	B₁	1086	965	6.29
24	B₁	1061	943	0.29
25	B₁	1055	938	0.36
26	B₁	929	826	0.26
27	B₁	648	576	5.44
28	B₁	436	388	0.12
29	B₂	3521	3130	6.81
30	B₂	3510	3120	0.02
31	B₂	1713	1522	2.31
32	B₂	1560	1387	11.69
33	B₂	1428	1269	2.95
34	B₂	1293	1149	0.15
35	B₂	1213	1078	0.12
36	B₂	1166	1037	0.45
37	B₂	1075	956	0.02
38	B₂	1003	892	0.00
39	B₂	842	748	1.17
40	B₂	759	675	1.29
41	B₂	666	592	0.02
42	B₂	583	518	0.54
43	B₂	282	251	0.02
44	B₂	136	121	0.03
45	B₃	3520	3129	0.52
46	B₃	3508	3118	0.00
47	B₃	1726	1534	0.01
48	B₃	1592	1415	1.51
49	B₃	1447	1287	0.05
50	B₃	1297	1153	0.00
51	B₃	1220	1084	0.01
52	B₃	1166	1036	0.13
53	B₃	1076	956	0.01
54	B₃	991	881	0.69
55	B₃	792	704	22.90
56	B₃	763	678	12.86
57	B₃	653	580	0.00
58	B₃	510	453	1.39
59	B₃	388	345	0.01
60	B₃	98	87	0.18

Unscaled Zero Point Vibrational Energy (zpe) 42724.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 37977.5 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=FULL/STO-3G

A	B	C
0.09258	0.01768	0.01527

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
C3	-0.359	1.170	1.493
C4	0.359	-1.170	1.493
C5	-0.359	-1.170	-1.493
C6	0.359	1.170	-1.493
C7	-0.361	1.169	2.907
C8	0.361	-1.169	2.907
C9	-0.361	-1.169	-2.907
C10	0.361	1.169	-2.907
C11	0.000	0.000	3.619
C12	0.000	0.000	-3.619
H13	-0.652	2.082	0.951
H14	0.652	-2.082	0.951
H15	-0.652	-2.082	-0.951
H16	0.652	2.082	-0.951
H17	-0.647	2.081	3.453
H18	0.647	-2.081	3.453
H19	-0.647	-2.081	-3.453
H20	0.647	2.081	-3.453
H21	0.000	0.000	4.720
H22	0.000	0.000	-4.720

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		1.5221	1.4258	1.4258	2.5645	2.5645	2.4700	2.4700	3.8665	3.8665	2.8582	4.3803	2.1903	2.1903	2.7736	2.7736	3.4637	3.4637	4.7444	4.7444	3.9590	5.4811
C2	1.5221		2.5645	2.5645	1.4258	1.4258	3.8665	3.8665	2.4700	2.4700	4.3803	2.8582	2.7736	2.7736	2.1903	2.1903	4.7444	4.7444	3.4637	3.4637	5.4811	3.9590
C3	1.4258	2.5645		2.4476	3.7929	3.0703	1.4142	2.8265	4.9825	4.4578	2.4537	5.2562	1.1007	3.4487	4.0786	2.7974	2.1811	3.9275	5.9256	5.1285	3.4517	6.3320
C4	1.4258	2.5645	2.4476		3.0703	3.7929	2.8265	1.4142	4.4578	4.9825	2.4537	5.2562	3.4487	1.1007	2.7974	4.0786	3.9275	2.1811	5.1285	5.9256	3.4517	6.3320
C5	2.5645	1.4258	3.7929	3.0703		2.4476	4.9825	4.4578	1.4142	2.8265	5.2562	2.4537	4.0786	2.7974	1.1007	3.4487	5.9256	5.1285	2.1811	3.9275	6.3320	3.4517
C6	2.5645	1.4258	3.0703	3.7929	2.4476		4.4578	4.9825	2.8265	1.4142	5.2562	2.4537	2.7974	4.0786	3.4487	1.1007	5.1285	5.9256	3.9275	2.1811	6.3320	3.4517
C7	2.4700	3.8665	1.4142	2.8265	4.9825	4.4578		2.4470	6.2661	5.8581	1.4158	6.6397	2.1780	3.9272	5.0537	4.0917	1.1010	3.4464	7.1480	6.5035	2.1874	7.7243
C8	2.4700	3.8665	2.8265	1.4142	4.4578	4.9825	2.4470		5.8581	6.2661	1.4158	6.6397	3.9272	2.1780	4.0917	5.0537	3.4464	1.1010	6.5035	7.1480	2.1874	7.7243
C9	3.8665	2.4700	4.9825	4.4578	1.4142	2.8265	6.2661	5.8581		2.4470	6.6397	1.4158	5.0537	4.0917	2.1780	3.9272	7.1480	6.5035	1.1010	3.4464	7.7243	2.1874
C10	3.8665	2.4700	4.4578	4.9825	2.8265	1.4142	5.8581	6.2661	2.4470		6.6397	1.4158	4.0917	5.0537	3.9272	2.1780	6.5035	7.1480	3.4464	1.1010	7.7243	2.1874
C11	2.8582	4.3803	2.4537	2.4537	5.2562	5.2562	1.4158	1.4158	6.6397	6.6397		7.2385	3.4468	3.4468	5.0645	5.0645	2.1857	2.1857	7.4005	7.4005	1.1008	8.3393
C12	4.3803	2.8582	5.2562	5.2562	2.4537	2.4537	6.6397	6.6397	1.4158	1.4158	7.2385		5.0645	5.0645	3.4468	3.4468	7.4005	7.4005	2.1857	2.1857	8.3393	1.1008
H13	2.1903	2.7736	1.1007	3.4487	4.0786	2.7974	2.1780	3.9272	5.0537	4.0917	3.4468	5.0645		4.3642	4.5787	2.3059	2.5021	5.0282	6.0607	4.5917	4.3551	6.0764
H14	2.1903	2.7736	3.4487	1.1007	2.7974	4.0786	3.9272	2.1780	4.0917	5.0537	3.4468	5.0645	4.3642		2.3059	4.5787	5.0282	2.5021	4.5917	6.0607	4.3551	6.0764
H15	2.7736	2.1903	4.0786	2.7974	1.1007	3.4487	5.0537	4.0917	2.1780	3.9272	5.0645	3.4468	4.5787	2.3059		4.3642	6.0607	4.5917	2.5021	5.0282	6.0764	4.3551
H16	2.7736	2.1903	2.7974	4.0786	3.4487	1.1007	4.0917	5.0537	3.9272	2.1780	5.0645	3.4468	2.3059	4.5787	4.3642		4.5917	6.0607	5.0282	2.5021	6.0764	4.3551
H17	3.4637	4.7444	2.1811	3.9275	5.9256	5.1285	1.1010	3.4464	7.1480	6.5035	2.1857	7.4005	2.5021	5.0282	6.0607	4.5917		4.3587	8.0636	7.0264	2.5208	8.4587
H18	3.4637	4.7444	3.9275	2.1811	5.1285	5.9256	3.4464	1.1010	6.5035	7.1480	2.1857	7.4005	5.0282	2.5021	4.5917	6.0607	4.3587		7.0264	8.0636	2.5208	8.4587
H19	4.7444	3.4637	5.9256	5.1285	2.1811	3.9275	7.1480	6.5035	1.1010	3.4464	7.4005	2.1857	6.0607	4.5917	2.5021	5.0282	8.0636	7.0264		4.3587	8.4587	2.5208
H20	4.7444	3.4637	5.1285	5.9256	3.9275	2.1811	6.5035	7.1480	3.4464	1.1010	7.4005	2.1857	4.5917	6.0607	5.0282	2.5021	7.0264	8.0636	4.3587		8.4587	2.5208
H21	3.9590	5.4811	3.4517	3.4517	6.3320	6.3320	2.1874	2.1874	7.7243	7.7243	1.1008	8.3393	4.3551	4.3551	6.0764	6.0764	2.5208	2.5208	8.4587	8.4587		9.4401
H22	5.4811	3.9590	6.3320	6.3320	3.4517	3.4517	7.7243	7.7243	2.1874	2.1874	8.3393	1.1008	6.0764	6.0764	4.3551	4.3551	8.4587	8.4587	2.5208	2.5208	9.4401

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.868	C1	C2	C6	120.868
C1	C3	C7	120.855	C1	C3	H13	119.658
C1	C4	C8	120.855	C1	C4	H14	119.658
C2	C1	C3	120.868	C2	C1	C4	120.868
C2	C5	C9	120.855	C2	C5	H15	119.658
C2	C6	C10	120.855	C2	C6	H16	119.658
C3	C1	C4	118.264	C3	C7	C11	120.227
C3	C7	H17	119.741	C4	C8	C11	120.227
C4	C8	H18	119.741	C5	C2	C6	118.264
C5	C9	C12	120.227	C5	C9	H19	119.741
C6	C10	C12	120.227	C6	C10	H20	119.741
C7	C3	H13	119.482	C7	C11	C8	119.572
C7	C11	H21	120.214	C8	C4	H14	119.482
C8	C11	H21	120.214	C9	C5	H15	119.482
C9	C12	C10	119.572	C9	C12	H22	120.214
C10	C6	H16	119.482	C10	C12	H22	120.214
C11	C7	H17	120.031	C11	C8	H18	120.031
C12	C9	H19	120.031	C12	C10	H20	120.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)