CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-462.143334
Energy at 298.15K	-462.152985
HF Energy	-460.328201
Nuclear repulsion energy	599.008937

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3060	0.00
2	A	3215	3045	0.00
3	A	3200	3031	0.00
4	A	1661	1573	0.00
5	A	1549	1467	0.00
6	A	1332	1261	0.00
7	A	1217	1152	0.00
8	A	1057	1001	0.00
9	A	1018	964	0.00
10	A	876	830	0.00
11	A	824	780	0.00
12	A	755	715	0.00
13	A	405	383	0.00
14	A	310	293	0.00
15	A	68	64	0.00
16	B₁	3230	3059	37.87
17	B₁	3212	3042	10.78
18	B₁	3199	3029	9.54
19	B₁	1652	1564	7.17
20	B₁	1518	1437	36.42
21	B₁	1212	1148	0.95
22	B₁	1072	1015	4.75
23	B₁	1024	969	6.93
24	B₁	1013	959	1.30
25	B₁	869	823	0.55
26	B₁	819	776	0.38
27	B₁	617	584	6.11
28	B₁	393	372	0.35
29	B₂	3221	3050	41.06
30	B₂	3206	3036	0.30
31	B₂	1623	1538	3.95
32	B₂	1483	1405	7.68
33	B₂	1442	1365	4.47
34	B₂	1330	1260	3.45
35	B₂	1195	1132	0.02
36	B₂	1104	1045	8.94
37	B₂	871	825	1.10
38	B₂	867	821	0.37
39	B₂	741	702	23.41
40	B₂	636	602	0.95
41	B₂	577	547	6.08
42	B₂	476	451	0.85
43	B₂	268	254	0.10
44	B₂	115	109	0.15
45	B₃	3220	3049	9.48
46	B₃	3202	3033	0.21
47	B₃	1637	1551	0.23
48	B₃	1492	1413	2.48
49	B₃	1459	1382	0.00
50	B₃	1349	1278	0.05
51	B₃	1195	1132	0.00
52	B₃	1111	1053	1.17
53	B₃	869	823	0.05
54	B₃	859	813	1.92
55	B₃	721	683	147.70
56	B₃	624	591	0.50
57	B₃	558	528	9.97
58	B₃	465	441	3.95
59	B₃	347	329	0.29
60	B₃	92	87	1.08

Unscaled Zero Point Vibrational Energy (zpe) 39447.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 37360.6 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/6-311G*

A	B	C
0.09491	0.01816	0.01606

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.739
C2	0.000	0.000	-0.739
C3	-0.480	1.110	1.453
C4	0.480	-1.110	1.453
C5	-0.480	-1.110	-1.453
C6	0.480	1.110	-1.453
C7	-0.478	1.110	2.850
C8	0.478	-1.110	2.850
C9	-0.478	-1.110	-2.850
C10	0.478	1.110	-2.850
C11	0.000	0.000	3.552
C12	0.000	0.000	-3.552
H13	-0.880	1.962	0.909
H14	0.880	-1.962	0.909
H15	-0.880	-1.962	-0.909
H16	0.880	1.962	-0.909
H17	-0.860	1.973	3.390
H18	0.860	-1.973	3.390
H19	-0.860	-1.973	-3.390
H20	0.860	1.973	-3.390
H21	0.000	0.000	4.639
H22	0.000	0.000	-4.639

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		1.4776	1.4046	1.4046	2.5035	2.5035	2.4325	2.4325	3.7866	3.7866	2.8134	4.2910	2.1570	2.1570	2.7088	2.7088	3.4144	3.4144	4.6556	4.6556	3.9000	5.3776
C2	1.4776		2.5035	2.5035	1.4046	1.4046	3.7866	3.7866	2.4325	2.4325	4.2910	2.8134	2.7088	2.7088	2.1570	2.1570	4.6556	4.6556	3.4144	3.4144	5.3776	3.9000
C3	1.4046	2.5035		2.4185	3.6572	3.0612	1.3964	2.7922	4.8419	4.4085	2.4223	5.1495	1.0875	3.4033	3.8954	2.8557	2.1536	3.8791	5.7532	5.0984	3.4073	6.2109
C4	1.4046	2.5035	2.4185		3.0612	3.6572	2.7922	1.3964	4.4085	4.8419	2.4223	5.1495	3.4033	1.0875	2.8557	3.8954	3.8791	2.1536	5.0984	5.7532	3.4073	6.2109
C5	2.5035	1.4046	3.6572	3.0612		2.4185	4.8419	4.4085	1.3964	2.7922	5.1495	2.4223	3.8954	2.8557	1.0875	3.4033	5.7532	5.0984	2.1536	3.8791	6.2109	3.4073
C6	2.5035	1.4046	3.0612	3.6572	2.4185		4.4085	4.8419	2.7922	1.3964	5.1495	2.4223	2.8557	3.8954	3.4033	1.0875	5.0984	5.7532	3.8791	2.1536	6.2109	3.4073
C7	2.4325	3.7866	1.3964	2.7922	4.8419	4.4085		2.4174	6.1166	5.7792	1.3980	6.5150	2.1575	3.8794	4.8707	4.0861	1.0869	3.4039	6.9698	6.4393	2.1591	7.5854
C8	2.4325	3.7866	2.7922	1.3964	4.4085	4.8419	2.4174		5.7792	6.1166	1.3980	6.5150	3.8794	2.1575	4.0861	4.8707	3.4039	1.0869	6.4393	6.9698	2.1591	7.5854
C9	3.7866	2.4325	4.8419	4.4085	1.3964	2.7922	6.1166	5.7792		2.4174	6.5150	1.3980	4.8707	4.0861	2.1575	3.8794	6.9698	6.4393	1.0869	3.4039	7.5854	2.1591
C10	3.7866	2.4325	4.4085	4.8419	2.7922	1.3964	5.7792	6.1166	2.4174		6.5150	1.3980	4.0861	4.8707	3.8794	2.1575	6.4393	6.9698	3.4039	1.0869	7.5854	2.1591
C11	2.8134	4.2910	2.4223	2.4223	5.1495	5.1495	1.3980	1.3980	6.5150	6.5150		7.1044	3.4077	3.4077	4.9521	4.9521	2.1582	2.1582	7.2677	7.2677	1.0866	8.1910
C12	4.2910	2.8134	5.1495	5.1495	2.4223	2.4223	6.5150	6.5150	1.3980	1.3980	7.1044		4.9521	4.9521	3.4077	3.4077	7.2677	7.2677	2.1582	2.1582	8.1910	1.0866
H13	2.1570	2.7088	1.0875	3.4033	3.8954	2.8557	2.1575	3.8794	4.8707	4.0861	3.4077	4.9521		4.3006	4.3244	2.5297	2.4810	4.9664	5.8273	4.6370	4.3055	5.9496
H14	2.1570	2.7088	3.4033	1.0875	2.8557	3.8954	3.8794	2.1575	4.0861	4.8707	3.4077	4.9521	4.3006		2.5297	4.3244	4.9664	2.4810	4.6370	5.8273	4.3055	5.9496
H15	2.7088	2.1570	3.8954	2.8557	1.0875	3.4033	4.8707	4.0861	2.1575	3.8794	4.9521	3.4077	4.3244	2.5297		4.3006	5.8273	4.6370	2.4810	4.9664	5.9496	4.3055
H16	2.7088	2.1570	2.8557	3.8954	3.4033	1.0875	4.0861	4.8707	3.8794	2.1575	4.9521	3.4077	2.5297	4.3244	4.3006		4.6370	5.8273	4.9664	2.4810	5.9496	4.3055
H17	3.4144	4.6556	2.1536	3.8791	5.7532	5.0984	1.0869	3.4039	6.9698	6.4393	2.1582	7.2677	2.4810	4.9664	5.8273	4.6370		4.3042	7.8437	6.9939	2.4884	8.3118
H18	3.4144	4.6556	3.8791	2.1536	5.0984	5.7532	3.4039	1.0869	6.4393	6.9698	2.1582	7.2677	4.9664	2.4810	4.6370	5.8273	4.3042		6.9939	7.8437	2.4884	8.3118
H19	4.6556	3.4144	5.7532	5.0984	2.1536	3.8791	6.9698	6.4393	1.0869	3.4039	7.2677	2.1582	5.8273	4.6370	2.4810	4.9664	7.8437	6.9939		4.3042	8.3118	2.4884
H20	4.6556	3.4144	5.0984	5.7532	3.8791	2.1536	6.4393	6.9698	3.4039	1.0869	7.2677	2.1582	4.6370	5.8273	4.9664	2.4810	6.9939	7.8437	4.3042		8.3118	2.4884
H21	3.9000	5.3776	3.4073	3.4073	6.2109	6.2109	2.1591	2.1591	7.5854	7.5854	1.0866	8.1910	4.3055	4.3055	5.9496	5.9496	2.4884	2.4884	8.3118	8.3118		9.2776
H22	5.3776	3.9000	6.2109	6.2109	3.4073	3.4073	7.5854	7.5854	2.1591	2.1591	8.1910	1.0866	5.9496	5.9496	4.3055	4.3055	8.3118	8.3118	2.4884	2.4884	9.2776

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.577	C1	C2	C6	120.577
C1	C3	C7	120.555	C1	C3	H13	119.345
C1	C4	C8	120.555	C1	C4	H14	119.345
C2	C1	C3	120.577	C2	C1	C4	120.577
C2	C5	C9	120.555	C2	C5	H15	119.345
C2	C6	C10	120.555	C2	C6	H16	119.345
C3	C1	C4	118.846	C3	C7	C11	120.186
C3	C7	H17	119.756	C4	C8	C11	120.186
C4	C8	H18	119.756	C5	C2	C6	118.846
C5	C9	C12	120.186	C5	C9	H19	119.756
C6	C10	C12	120.186	C6	C10	H20	119.756
C7	C3	H13	120.079	C7	C11	C8	119.671
C7	C11	H21	120.164	C8	C4	H14	120.079
C8	C11	H21	120.164	C9	C5	H15	120.079
C9	C12	C10	119.671	C9	C12	H22	120.164
C10	C6	H16	120.079	C10	C12	H22	120.164
C11	C7	H17	120.054	C11	C8	H18	120.054
C12	C9	H19	120.054	C12	C10	H20	120.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)