CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-461.113799
Energy at 298.15K	-461.123526
HF Energy	-460.113371
Nuclear repulsion energy	588.312988

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3089	0.00
2	A	3180	3063	0.00
3	A	3160	3043	0.00
4	A	1618	1559	0.00
5	A	1520	1464	0.00
6	A	1308	1259	0.00
7	A	1226	1180	0.00
8	A	1037	999	0.00
9	A	1002	965	0.00
10	A	884	852	0.00
11	A	808	779	0.00
12	A	739	712	0.00
13	A	404	389	0.00
14	A	305	294	0.00
15	A	71	69	0.00
16	B₁	3206	3088	58.64
17	B₁	3177	3060	34.36
18	B₁	3158	3042	11.71
19	B₁	1605	1546	9.10
20	B₁	1494	1438	31.88
21	B₁	1220	1175	0.48
22	B₁	1049	1010	3.88
23	B₁	1027	990	8.58
24	B₁	974	938	2.16
25	B₁	880	848	0.67
26	B₁	807	777	0.10
27	B₁	618	596	5.25
28	B₁	394	379	0.26
29	B₂	3190	3072	78.90
30	B₂	3165	3049	0.03
31	B₂	1579	1521	3.78
32	B₂	1446	1392	8.29
33	B₂	1379	1328	0.19
34	B₂	1325	1276	3.31
35	B₂	1199	1154	0.04
36	B₂	1082	1042	10.49
37	B₂	887	854	0.35
38	B₂	858	827	1.96
39	B₂	746	718	16.64
40	B₂	661	637	13.60
41	B₂	633	609	0.02
42	B₂	531	511	6.17
43	B₂	261	251	0.11
44	B₂	117	113	0.16
45	B₃	3188	3071	16.95
46	B₃	3162	3046	0.66
47	B₃	1591	1532	0.37
48	B₃	1466	1412	1.44
49	B₃	1368	1317	0.05
50	B₃	1359	1309	0.01
51	B₃	1198	1154	0.01
52	B₃	1095	1055	1.37
53	B₃	885	853	0.50
54	B₃	844	813	2.51
55	B₃	712	686	137.22
56	B₃	663	639	52.99
57	B₃	622	599	0.01
58	B₃	490	471	13.96
59	B₃	353	340	0.65
60	B₃	92	89	1.38

Unscaled Zero Point Vibrational Energy (zpe) 39111.9 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 37668.7 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/LANL2DZ

A	B	C
0.09155	0.01753	0.01543

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.752
C2	0.000	0.000	-0.752
C3	-0.466	1.141	1.481
C4	0.466	-1.141	1.481
C5	-0.466	-1.141	-1.481
C6	0.466	1.141	-1.481
C7	-0.464	1.142	2.905
C8	0.464	-1.142	2.905
C9	-0.464	-1.142	-2.905
C10	0.464	1.142	-2.905
C11	0.000	0.000	3.622
C12	0.000	0.000	-3.622
H13	-0.852	2.008	0.934
H14	0.852	-2.008	0.934
H15	-0.852	-2.008	-0.934
H16	0.852	2.008	-0.934
H17	-0.831	2.019	3.448
H18	0.831	-2.019	3.448
H19	-0.831	-2.019	-3.448
H20	0.831	2.019	-3.448
H21	0.000	0.000	4.717
H22	0.000	0.000	-4.717

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		1.5035	1.4319	1.4319	2.5504	2.5504	2.4808	2.4808	3.8586	3.8586	2.8705	4.3740	2.1886	2.1886	2.7568	2.7568	3.4689	3.4689	4.7330	4.7330	3.9652	5.4687
C2	1.5035		2.5504	2.5504	1.4319	1.4319	3.8586	3.8586	2.4808	2.4808	4.3740	2.8705	2.7568	2.7568	2.1886	2.1886	4.7330	4.7330	3.4689	3.4689	5.4687	3.9652
C3	1.4319	2.5504		2.4644	3.7389	3.1058	1.4236	2.8461	4.9442	4.4837	2.4703	5.2501	1.0953	3.4566	3.9868	2.8854	2.1843	3.9408	5.8659	5.1719	3.4624	6.3195
C4	1.4319	2.5504	2.4644		3.1058	3.7389	2.8461	1.4236	4.4837	4.9442	2.4703	5.2501	3.4566	1.0953	2.8854	3.9868	3.9408	2.1843	5.1719	5.8659	3.4624	6.3195
C5	2.5504	1.4319	3.7389	3.1058		2.4644	4.9442	4.4837	1.4236	2.8461	5.2501	2.4703	3.9868	2.8854	1.0953	3.4566	5.8659	5.1719	2.1843	3.9408	6.3195	3.4624
C6	2.5504	1.4319	3.1058	3.7389	2.4644		4.4837	4.9442	2.8461	1.4236	5.2501	2.4703	2.8854	3.9868	3.4566	1.0953	5.1719	5.8659	3.9408	2.1843	6.3195	3.4624
C7	2.4808	3.8586	1.4236	2.8461	4.9442	4.4837		2.4644	6.2422	5.8833	1.4258	6.6424	2.1871	3.9411	4.9807	4.1500	1.0948	3.4580	7.1047	6.5423	2.1914	7.7207
C8	2.4808	3.8586	2.8461	1.4236	4.4837	4.9442	2.4644		5.8833	6.2422	1.4258	6.6424	3.9411	2.1871	4.1500	4.9807	3.4580	1.0948	6.5423	7.1047	2.1914	7.7207
C9	3.8586	2.4808	4.9442	4.4837	1.4236	2.8461	6.2422	5.8833		2.4644	6.6424	1.4258	4.9807	4.1500	2.1871	3.9411	7.1047	6.5423	1.0948	3.4580	7.7207	2.1914
C10	3.8586	2.4808	4.4837	4.9442	2.8461	1.4236	5.8833	6.2422	2.4644		6.6424	1.4258	4.1500	4.9807	3.9411	2.1871	6.5423	7.1047	3.4580	1.0948	7.7207	2.1914
C11	2.8705	4.3740	2.4703	2.4703	5.2501	5.2501	1.4258	1.4258	6.6424	6.6424		7.2445	3.4614	3.4614	5.0517	5.0517	2.1898	2.1898	7.3993	7.3993	1.0947	8.3392
C12	4.3740	2.8705	5.2501	5.2501	2.4703	2.4703	6.6424	6.6424	1.4258	1.4258	7.2445		5.0517	5.0517	3.4614	3.4614	7.3993	7.3993	2.1898	2.1898	8.3392	1.0947
H13	2.1886	2.7568	1.0953	3.4566	3.9868	2.8854	2.1871	3.9411	4.9807	4.1500	3.4614	5.0517		4.3620	4.4288	2.5293	2.5135	5.0359	5.9511	4.6942	4.3663	6.0576
H14	2.1886	2.7568	3.4566	1.0953	2.8854	3.9868	3.9411	2.1871	4.1500	4.9807	3.4614	5.0517	4.3620		2.5293	4.4288	5.0359	2.5135	4.6942	5.9511	4.3663	6.0576
H15	2.7568	2.1886	3.9868	2.8854	1.0953	3.4566	4.9807	4.1500	2.1871	3.9411	5.0517	3.4614	4.4288	2.5293		4.3620	5.9511	4.6942	2.5135	5.0359	6.0576	4.3663
H16	2.7568	2.1886	2.8854	3.9868	3.4566	1.0953	4.1500	4.9807	3.9411	2.1871	5.0517	3.4614	2.5293	4.4288	4.3620		4.6942	5.9511	5.0359	2.5135	6.0576	4.3663
H17	3.4689	4.7330	2.1843	3.9408	5.8659	5.1719	1.0948	3.4580	7.1047	6.5423	2.1898	7.3993	2.5135	5.0359	5.9511	4.6942		4.3657	7.9906	7.0929	2.5250	8.4515
H18	3.4689	4.7330	3.9408	2.1843	5.1719	5.8659	3.4580	1.0948	6.5423	7.1047	2.1898	7.3993	5.0359	2.5135	4.6942	5.9511	4.3657		7.0929	7.9906	2.5250	8.4515
H19	4.7330	3.4689	5.8659	5.1719	2.1843	3.9408	7.1047	6.5423	1.0948	3.4580	7.3993	2.1898	5.9511	4.6942	2.5135	5.0359	7.9906	7.0929		4.3657	8.4515	2.5250
H20	4.7330	3.4689	5.1719	5.8659	3.9408	2.1843	6.5423	7.1047	3.4580	1.0948	7.3993	2.1898	4.6942	5.9511	5.0359	2.5135	7.0929	7.9906	4.3657		8.4515	2.5250
H21	3.9652	5.4687	3.4624	3.4624	6.3195	6.3195	2.1914	2.1914	7.7207	7.7207	1.0947	8.3392	4.3663	4.3663	6.0576	6.0576	2.5250	2.5250	8.4515	8.4515		9.4339
H22	5.4687	3.9652	6.3195	6.3195	3.4624	3.4624	7.7207	7.7207	2.1914	2.1914	8.3392	1.0947	6.0576	6.0576	4.3663	4.3663	8.4515	8.4515	2.5250	2.5250	9.4339

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.626	C1	C2	C6	120.626
C1	C3	C7	120.627	C1	C3	H13	119.401
C1	C4	C8	120.627	C1	C4	H14	119.401
C2	C1	C3	120.626	C2	C1	C4	120.626
C2	C5	C9	120.627	C2	C5	H15	119.401
C2	C6	C10	120.627	C2	C6	H16	119.401
C3	C1	C4	118.748	C3	C7	C11	120.207
C3	C7	H17	119.732	C4	C8	C11	120.207
C4	C8	H18	119.732	C5	C2	C6	118.748
C5	C9	C12	120.207	C5	C9	H19	119.732
C6	C10	C12	120.207	C6	C10	H20	119.732
C7	C3	H13	119.953	C7	C11	C8	119.584
C7	C11	H21	120.208	C8	C4	H14	119.953
C8	C11	H21	120.208	C9	C5	H15	119.953
C9	C12	C10	119.584	C9	C12	H22	120.208
C10	C6	H16	119.953	C10	C12	H22	120.208
C11	C7	H17	120.057	C11	C8	H18	120.057
C12	C9	H19	120.057	C12	C10	H20	120.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)