CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-462.103174
Energy at 298.15K	-462.113256
HF Energy	-460.294564
Nuclear repulsion energy	600.488998

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3074	0.00
2	A	3238	3058	0.00
3	A	3223	3044	0.00
4	A	1647	1556	0.00
5	A	1540	1455	0.00
6	A	1326	1252	0.00
7	A	1212	1145	0.00
8	A	1055	997	0.00
9	A	1012	956	0.00
10	A	951	898	0.00
11	A	867	819	0.00
12	A	748	707	0.00
13	A	415	392	0.00
14	A	311	293	0.00
15	A	75	70	0.00
16	B₁	3254	3073	20.56
17	B₁	3235	3056	4.72
18	B₁	3221	3043	8.11
19	B₁	1641	1550	7.06
20	B₁	1509	1425	32.43
21	B₁	1205	1138	1.15
22	B₁	1069	1010	2.52
23	B₁	1020	964	3.63
24	B₁	1006	950	3.75
25	B₁	947	894	0.87
26	B₁	863	815	0.65
27	B₁	606	572	6.59
28	B₁	406	384	0.33
29	B₂	3244	3064	22.98
30	B₂	3229	3050	0.16
31	B₂	1613	1523	3.47
32	B₂	1482	1399	5.00
33	B₂	1439	1359	6.09
34	B₂	1320	1247	4.60
35	B₂	1187	1121	0.04
36	B₂	1103	1041	6.72
37	B₂	969	915	0.06
38	B₂	929	877	0.88
39	B₂	785	742	9.48
40	B₂	693	655	4.03
41	B₂	623	589	0.03
42	B₂	547	516	1.87
43	B₂	270	255	0.05
44	B₂	122	115	0.05
45	B₃	3243	3063	3.87
46	B₃	3225	3046	0.13
47	B₃	1627	1537	0.12
48	B₃	1484	1401	1.79
49	B₃	1464	1382	0.01
50	B₃	1338	1264	0.11
51	B₃	1187	1121	0.00
52	B₃	1107	1046	0.63
53	B₃	968	915	0.08
54	B₃	913	863	1.51
55	B₃	752	710	93.94
56	B₃	688	650	9.22
57	B₃	612	578	0.00
58	B₃	494	467	5.12
59	B₃	362	342	0.10
60	B₃	94	88	0.62

Unscaled Zero Point Vibrational Energy (zpe) 39983.9 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 37764.8 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 MP2/6-31G(2df,p)

A	B	C
0.09547	0.01834	0.01601

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.737
C2	0.000	0.000	-0.737
C3	-0.418	1.130	1.453
C4	0.418	-1.130	1.453
C5	-0.418	-1.130	-1.453
C6	0.418	1.130	-1.453
C7	-0.419	1.130	2.846
C8	0.419	-1.130	2.846
C9	-0.419	-1.130	-2.846
C10	0.419	1.130	-2.846
C11	0.000	0.000	3.547
C12	0.000	0.000	-3.547
H13	-0.771	2.001	0.910
H14	0.771	-2.001	0.910
H15	-0.771	-2.001	-0.910
H16	0.771	2.001	-0.910
H17	-0.754	2.010	3.383
H18	0.754	-2.010	3.383
H19	-0.754	-2.010	-3.383
H20	0.754	2.010	-3.383
H21	0.000	0.000	4.630
H22	0.000	0.000	-4.630

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		1.4745	1.4016	1.4016	2.4998	2.4998	2.4286	2.4286	3.7802	3.7802	2.8094	4.2839	2.1509	2.1509	2.7037	2.7037	3.4074	3.4074	4.6463	4.6463	3.8932	5.3677
C2	1.4745		2.4998	2.4998	1.4016	1.4016	3.7802	3.7802	2.4286	2.4286	4.2839	2.8094	2.7037	2.7037	2.1509	2.1509	4.6463	4.6463	3.4074	3.4074	5.3677	3.8932
C3	1.4016	2.4998		2.4103	3.6813	3.0238	1.3927	2.7840	4.8565	4.3792	2.4159	5.1427	1.0847	3.3928	3.9381	2.7847	2.1479	3.8682	5.7760	5.0534	3.3985	6.2015
C4	1.4016	2.4998	2.4103		3.0238	3.6813	2.7840	1.3927	4.3792	4.8565	2.4159	5.1427	3.3928	1.0847	2.7847	3.9381	3.8682	2.1479	5.0534	5.7760	3.3985	6.2015
C5	2.4998	1.4016	3.6813	3.0238		2.4103	4.8565	4.3792	1.3927	2.7840	5.1427	2.4159	3.9381	2.7847	1.0847	3.3928	5.7760	5.0534	2.1479	3.8682	6.2015	3.3985
C6	2.4998	1.4016	3.0238	3.6813	2.4103		4.3792	4.8565	2.7840	1.3927	5.1427	2.4159	2.7847	3.9381	3.3928	1.0847	5.0534	5.7760	3.8682	2.1479	6.2015	3.3985
C7	2.4286	3.7802	1.3927	2.7840	4.8565	4.3792		2.4110	6.1237	5.7524	1.3946	6.5048	2.1512	3.8685	4.9021	4.0343	1.0842	3.3952	6.9838	6.3990	2.1539	7.5725
C8	2.4286	3.7802	2.7840	1.3927	4.3792	4.8565	2.4110		5.7524	6.1237	1.3946	6.5048	3.8685	2.1512	4.0343	4.9021	3.3952	1.0842	6.3990	6.9838	2.1539	7.5725
C9	3.7802	2.4286	4.8565	4.3792	1.3927	2.7840	6.1237	5.7524		2.4110	6.5048	1.3946	4.9021	4.0343	2.1512	3.8685	6.9838	6.3990	1.0842	3.3952	7.5725	2.1539
C10	3.7802	2.4286	4.3792	4.8565	2.7840	1.3927	5.7524	6.1237	2.4110		6.5048	1.3946	4.0343	4.9021	3.8685	2.1512	6.3990	6.9838	3.3952	1.0842	7.5725	2.1539
C11	2.8094	4.2839	2.4159	2.4159	5.1427	5.1427	1.3946	1.3946	6.5048	6.5048		7.0933	3.3984	3.3984	4.9454	4.9454	2.1531	2.1531	7.2549	7.2549	1.0838	8.1771
C12	4.2839	2.8094	5.1427	5.1427	2.4159	2.4159	6.5048	6.5048	1.3946	1.3946	7.0933		4.9454	4.9454	3.3984	3.3984	7.2549	7.2549	2.1531	2.1531	8.1771	1.0838
H13	2.1509	2.7037	1.0847	3.3928	3.9381	2.7847	2.1512	3.8685	4.9021	4.0343	3.3984	4.9454		4.2880	4.3957	2.3849	2.4735	4.9526	5.8753	4.5558	4.2941	5.9407
H14	2.1509	2.7037	3.3928	1.0847	2.7847	3.9381	3.8685	2.1512	4.0343	4.9021	3.3984	4.9454	4.2880		2.3849	4.3957	4.9526	2.4735	4.5558	5.8753	4.2941	5.9407
H15	2.7037	2.1509	3.9381	2.7847	1.0847	3.3928	4.9021	4.0343	2.1512	3.8685	4.9454	3.3984	4.3957	2.3849		4.2880	5.8753	4.5558	2.4735	4.9526	5.9407	4.2941
H16	2.7037	2.1509	2.7847	3.9381	3.3928	1.0847	4.0343	4.9021	3.8685	2.1512	4.9454	3.3984	2.3849	4.3957	4.2880		4.5558	5.8753	4.9526	2.4735	5.9407	4.2941
H17	3.4074	4.6463	2.1479	3.8682	5.7760	5.0534	1.0842	3.3952	6.9838	6.3990	2.1531	7.2549	2.4735	4.9526	5.8753	4.5558		4.2938	7.8708	6.9325	2.4828	8.2963
H18	3.4074	4.6463	3.8682	2.1479	5.0534	5.7760	3.3952	1.0842	6.3990	6.9838	2.1531	7.2549	4.9526	2.4735	4.5558	5.8753	4.2938		6.9325	7.8708	2.4828	8.2963
H19	4.6463	3.4074	5.7760	5.0534	2.1479	3.8682	6.9838	6.3990	1.0842	3.3952	7.2549	2.1531	5.8753	4.5558	2.4735	4.9526	7.8708	6.9325		4.2938	8.2963	2.4828
H20	4.6463	3.4074	5.0534	5.7760	3.8682	2.1479	6.3990	6.9838	3.3952	1.0842	7.2549	2.1531	4.5558	5.8753	4.9526	2.4735	6.9325	7.8708	4.2938		8.2963	2.4828
H21	3.8932	5.3677	3.3985	3.3985	6.2015	6.2015	2.1539	2.1539	7.5725	7.5725	1.0838	8.1771	4.2941	4.2941	5.9407	5.9407	2.4828	2.4828	8.2963	8.2963		9.2609
H22	5.3677	3.8932	6.2015	6.2015	3.3985	3.3985	7.5725	7.5725	2.1539	2.1539	8.1771	1.0838	5.9407	5.9407	4.2941	4.2941	8.2963	8.2963	2.4828	2.4828	9.2609

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.701	C1	C2	C6	120.701
C1	C3	C7	120.715	C1	C3	H13	119.242
C1	C4	C8	120.715	C1	C4	H14	119.242
C2	C1	C3	120.701	C2	C1	C4	120.701
C2	C5	C9	120.715	C2	C5	H15	119.242
C2	C6	C10	120.715	C2	C6	H16	119.242
C3	C1	C4	118.599	C3	C7	C11	120.167
C3	C7	H17	119.752	C4	C8	C11	120.167
C4	C8	H18	119.752	C5	C2	C6	118.599
C5	C9	C12	120.167	C5	C9	H19	119.752
C6	C10	C12	120.167	C6	C10	H20	119.752
C7	C3	H13	120.020	C7	C11	C8	119.637
C7	C11	H21	120.182	C8	C4	H14	120.020
C8	C11	H21	120.182	C9	C5	H15	120.020
C9	C12	C10	119.637	C9	C12	H22	120.182
C10	C6	H16	120.020	C10	C12	H22	120.182
C11	C7	H17	120.079	C11	C8	H18	120.079
C12	C9	H19	120.079	C12	C10	H20	120.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)