CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-461.940048
Energy at 298.15K	-461.949876
HF Energy	-460.283419
Nuclear repulsion energy	599.473485

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3076	0.00
2	A	3258	3059	0.00
3	A	3244	3046	0.00
4	A	1675	1573	0.00
5	A	1562	1467	0.00
6	A	1341	1259	0.00
7	A	1223	1149	0.00
8	A	1063	998	0.00
9	A	1023	961	0.00
10	A	928	871	0.00
11	A	845	793	0.00
12	A	759	713	0.00
13	A	405	381	0.00
14	A	309	290	0.00
15	A	63	59	0.00
16	B₁	3275	3075	35.87
17	B₁	3256	3058	8.63
18	B₁	3242	3045	10.15
19	B₁	1665	1564	8.92
20	B₁	1532	1439	23.32
21	B₁	1220	1146	0.64
22	B₁	1080	1014	3.56
23	B₁	1028	965	8.92
24	B₁	1018	957	0.69
25	B₁	925	868	0.40
26	B₁	841	790	0.25
27	B₁	619	582	5.41
28	B₁	394	370	0.39
29	B₂	3264	3066	38.71
30	B₂	3248	3050	0.01
31	B₂	1637	1538	2.09
32	B₂	1496	1405	4.66
33	B₂	1456	1367	2.11
34	B₂	1342	1260	2.38
35	B₂	1203	1130	0.00
36	B₂	1111	1043	8.29
37	B₂	926	870	0.07
38	B₂	893	839	0.80
39	B₂	754	708	27.57
40	B₂	641	602	2.36
41	B₂	601	565	4.79
42	B₂	510	479	2.37
43	B₂	268	251	0.07
44	B₂	111	104	0.18
45	B₃	3263	3065	9.56
46	B₃	3245	3048	0.39
47	B₃	1651	1550	0.20
48	B₃	1505	1414	1.59
49	B₃	1471	1382	0.00
50	B₃	1364	1281	0.09
51	B₃	1203	1130	0.00
52	B₃	1119	1051	1.48
53	B₃	927	871	0.03
54	B₃	885	831	0.52
55	B₃	730	686	146.23
56	B₃	628	589	0.95
57	B₃	594	558	5.61
58	B₃	491	461	7.24
59	B₃	343	322	0.17
60	B₃	92	87	1.01

Unscaled Zero Point Vibrational Energy (zpe) 40018.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 37585.0 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/6-31+G**

A	B	C
0.09505	0.01813	0.01614

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

Geometric Data calculated at MP2=FULL/6-31+G**

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	-0.508	1.097	1.452
C4	0.508	-1.097	1.452
C5	-0.508	-1.097	-1.452
C6	0.508	1.097	-1.452
C7	-0.505	1.098	2.848
C8	0.505	-1.098	2.848
C9	-0.505	-1.098	-2.848
C10	0.505	1.098	-2.848
C11	0.000	0.000	3.550
C12	0.000	0.000	-3.550
H13	-0.925	1.936	0.908
H14	0.925	-1.936	0.908
H15	-0.925	-1.936	-0.908
H16	0.925	1.936	-0.908
H17	-0.906	1.947	3.386
H18	0.906	-1.947	3.386
H19	-0.906	-1.947	-3.386
H20	0.906	1.947	-3.386
H21	0.000	0.000	4.632
H22	0.000	0.000	-4.632

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		1.4765	1.4035	1.4035	2.5014	2.5014	2.4310	2.4310	3.7840	3.7840	2.8113	4.2877	2.1523	2.1523	2.7047	2.7047	3.4091	3.4091	4.6497	4.6497	3.8935	5.3700
C2	1.4765		2.5014	2.5014	1.4035	1.4035	3.7840	3.7840	2.4310	2.4310	4.2877	2.8113	2.7047	2.7047	2.1523	2.1523	4.6497	4.6497	3.4091	3.4091	5.3700	3.8935
C3	1.4035	2.5014		2.4171	3.6389	3.0761	1.3959	2.7911	4.8270	4.4173	2.4209	5.1453	1.0834	3.3978	3.8655	2.8858	2.1499	3.8736	5.7293	5.1112	3.4018	6.2024
C4	1.4035	2.5014	2.4171		3.0761	3.6389	2.7911	1.3959	4.4173	4.8270	2.4209	5.1453	3.3978	1.0834	2.8858	3.8655	3.8736	2.1499	5.1112	5.7293	3.4018	6.2024
C5	2.5014	1.4035	3.6389	3.0761		2.4171	4.8270	4.4173	1.3959	2.7911	5.1453	2.4209	3.8655	2.8858	1.0834	3.3978	5.7293	5.1112	2.1499	3.8736	6.2024	3.4018
C6	2.5014	1.4035	3.0761	3.6389	2.4171		4.4173	4.8270	2.7911	1.3959	5.1453	2.4209	2.8858	3.8655	3.3978	1.0834	5.1112	5.7293	3.8736	2.1499	6.2024	3.4018
C7	2.4310	3.7840	1.3959	2.7911	4.8270	4.4173		2.4169	6.1038	5.7844	1.3975	6.5103	2.1539	3.8742	4.8464	4.1058	1.0826	3.3991	6.9488	6.4474	2.1548	7.5764
C8	2.4310	3.7840	2.7911	1.3959	4.4173	4.8270	2.4169		5.7844	6.1038	1.3975	6.5103	3.8742	2.1539	4.1058	4.8464	3.3991	1.0826	6.4474	6.9488	2.1548	7.5764
C9	3.7840	2.4310	4.8270	4.4173	1.3959	2.7911	6.1038	5.7844		2.4169	6.5103	1.3975	4.8464	4.1058	2.1539	3.8742	6.9488	6.4474	1.0826	3.3991	7.5764	2.1548
C10	3.7840	2.4310	4.4173	4.8270	2.7911	1.3959	5.7844	6.1038	2.4169		6.5103	1.3975	4.1058	4.8464	3.8742	2.1539	6.4474	6.9488	3.3991	1.0826	7.5764	2.1548
C11	2.8113	4.2877	2.4209	2.4209	5.1453	5.1453	1.3975	1.3975	6.5103	6.5103		7.0990	3.4027	3.4027	4.9475	4.9475	2.1541	2.1541	7.2601	7.2601	1.0822	8.1812
C12	4.2877	2.8113	5.1453	5.1453	2.4209	2.4209	6.5103	6.5103	1.3975	1.3975	7.0990		4.9475	4.9475	3.4027	3.4027	7.2601	7.2601	2.1541	2.1541	8.1812	1.0822
H13	2.1523	2.7047	1.0834	3.3978	3.8655	2.8858	2.1539	3.8742	4.8464	4.1058	3.4027	4.9475		4.2912	4.2773	2.5927	2.4772	4.9568	5.7897	4.6682	4.2972	5.9412
H14	2.1523	2.7047	3.3978	1.0834	2.8858	3.8655	3.8742	2.1539	4.1058	4.8464	3.4027	4.9475	4.2912		2.5927	4.2773	4.9568	2.4772	4.6682	5.7897	4.2972	5.9412
H15	2.7047	2.1523	3.8655	2.8858	1.0834	3.3978	4.8464	4.1058	2.1539	3.8742	4.9475	3.4027	4.2773	2.5927		4.2912	5.7897	4.6682	2.4772	4.9568	5.9412	4.2972
H16	2.7047	2.1523	2.8858	3.8655	3.3978	1.0834	4.1058	4.8464	3.8742	2.1539	4.9475	3.4027	2.5927	4.2773	4.2912		4.6682	5.7897	4.9568	2.4772	5.9412	4.2972
H17	3.4091	4.6497	2.1499	3.8736	5.7293	5.1112	1.0826	3.3991	6.9488	6.4474	2.1541	7.2601	2.4772	4.9568	5.7897	4.6682		4.2957	7.8114	7.0097	2.4832	8.3001
H18	3.4091	4.6497	3.8736	2.1499	5.1112	5.7293	3.3991	1.0826	6.4474	6.9488	2.1541	7.2601	4.9568	2.4772	4.6682	5.7897	4.2957		7.0097	7.8114	2.4832	8.3001
H19	4.6497	3.4091	5.7293	5.1112	2.1499	3.8736	6.9488	6.4474	1.0826	3.3991	7.2601	2.1541	5.7897	4.6682	2.4772	4.9568	7.8114	7.0097		4.2957	8.3001	2.4832
H20	4.6497	3.4091	5.1112	5.7293	3.8736	2.1499	6.4474	6.9488	3.3991	1.0826	7.2601	2.1541	4.6682	5.7897	4.9568	2.4772	7.0097	7.8114	4.2957		8.3001	2.4832
H21	3.8935	5.3700	3.4018	3.4018	6.2024	6.2024	2.1548	2.1548	7.5764	7.5764	1.0822	8.1812	4.2972	4.2972	5.9412	5.9412	2.4832	2.4832	8.3001	8.3001		9.2635
H22	5.3700	3.8935	6.2024	6.2024	3.4018	3.4018	7.5764	7.5764	2.1548	2.1548	8.1812	1.0822	5.9412	5.9412	4.2972	4.2972	8.3001	8.3001	2.4832	2.4832	9.2635

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.560	C1	C2	C6	120.560
C1	C3	C7	120.556	C1	C3	H13	119.322
C1	C4	C8	120.556	C1	C4	H14	119.322
C2	C1	C3	120.560	C2	C1	C4	120.560
C2	C5	C9	120.556	C2	C5	H15	119.322
C2	C6	C10	120.556	C2	C6	H16	119.322
C3	C1	C4	118.881	C3	C7	C11	120.151
C3	C7	H17	119.792	C4	C8	C11	120.151
C4	C8	H18	119.792	C5	C2	C6	118.881
C5	C9	C12	120.151	C5	C9	H19	119.792
C6	C10	C12	120.151	C6	C10	H20	119.792
C7	C3	H13	120.106	C7	C11	C8	119.705
C7	C11	H21	120.147	C8	C4	H14	120.106
C8	C11	H21	120.147	C9	C5	H15	120.106
C9	C12	C10	119.705	C9	C12	H22	120.147
C10	C6	H16	120.106	C10	C12	H22	120.147
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/6-31+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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)