CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-461.877157
Energy at 298.15K	-461.886915
HF Energy	-460.282949
Nuclear repulsion energy	598.768151

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3078	0.00
2	A	3255	3062	0.00
3	A	3241	3049	0.00
4	A	1672	1573	0.00
5	A	1559	1466	0.00
6	A	1338	1259	0.00
7	A	1221	1149	0.00
8	A	1061	998	0.00
9	A	1021	961	0.00
10	A	917	863	0.00
11	A	838	788	0.00
12	A	758	713	0.00
13	A	402	378	0.00
14	A	309	290	0.00
15	A	63	59	0.00
16	B₁	3272	3078	36.40
17	B₁	3253	3060	8.43
18	B₁	3240	3047	10.39
19	B₁	1662	1563	8.91
20	B₁	1529	1438	23.04
21	B₁	1218	1145	0.65
22	B₁	1078	1014	3.49
23	B₁	1026	965	8.99
24	B₁	1017	956	0.69
25	B₁	914	860	0.40
26	B₁	834	785	0.26
27	B₁	618	581	5.45
28	B₁	390	367	0.40
29	B₂	3261	3068	39.30
30	B₂	3245	3052	0.01
31	B₂	1634	1537	2.08
32	B₂	1493	1404	4.58
33	B₂	1453	1367	2.10
34	B₂	1339	1259	2.34
35	B₂	1201	1130	0.00
36	B₂	1109	1043	8.20
37	B₂	917	863	0.07
38	B₂	884	832	0.76
39	B₂	748	703	27.68
40	B₂	638	600	1.86
41	B₂	590	555	5.36
42	B₂	500	470	1.95
43	B₂	266	250	0.07
44	B₂	110	104	0.18
45	B₃	3261	3067	9.60
46	B₃	3242	3050	0.39
47	B₃	1647	1550	0.19
48	B₃	1502	1413	1.55
49	B₃	1469	1381	0.00
50	B₃	1361	1280	0.09
51	B₃	1201	1130	0.00
52	B₃	1117	1051	1.45
53	B₃	919	864	0.04
54	B₃	877	825	0.47
55	B₃	725	682	146.89
56	B₃	626	588	0.71
57	B₃	580	546	6.13
58	B₃	485	456	6.70
59	B₃	341	321	0.19
60	B₃	92	87	1.02

Unscaled Zero Point Vibrational Energy (zpe) 39904.9 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 37534.5 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 MP2/6-31+G**

A	B	C
0.09485	0.01808	0.01609

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

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

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	-0.506	1.099	1.454
C4	0.506	-1.099	1.454
C5	-0.506	-1.099	-1.454
C6	0.506	1.099	-1.454
C7	-0.504	1.100	2.851
C8	0.504	-1.100	2.851
C9	-0.504	-1.100	-2.851
C10	0.504	1.100	-2.851
C11	0.000	0.000	3.554
C12	0.000	0.000	-3.554
H13	-0.922	1.940	0.911
H14	0.922	-1.940	0.911
H15	-0.922	-1.940	-0.911
H16	0.922	1.940	-0.911
H17	-0.903	1.951	3.390
H18	0.903	-1.951	3.390
H19	-0.903	-1.951	-3.390
H20	0.903	1.951	-3.390
H21	0.000	0.000	4.637
H22	0.000	0.000	-4.637

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		1.4783	1.4052	1.4052	2.5046	2.5046	2.4341	2.4341	3.7888	3.7888	2.8151	4.2933	2.1550	2.1550	2.7086	2.7086	3.4129	3.4129	4.6550	4.6550	3.8983	5.3765
C2	1.4783		2.5046	2.5046	1.4052	1.4052	3.7888	3.7888	2.4341	2.4341	4.2933	2.8151	2.7086	2.7086	2.1550	2.1550	4.6550	4.6550	3.4129	3.4129	5.3765	3.8983
C3	1.4052	2.5046		2.4196	3.6450	3.0790	1.3974	2.7940	4.8343	4.4221	2.4238	5.1522	1.0844	3.4015	3.8730	2.8878	2.1520	3.8776	5.7376	5.1159	3.4056	6.2103
C4	1.4052	2.5046	2.4196		3.0790	3.6450	2.7940	1.3974	4.4221	4.8343	2.4238	5.1522	3.4015	1.0844	2.8878	3.8730	3.8776	2.1520	5.1159	5.7376	3.4056	6.2103
C5	2.5046	1.4052	3.6450	3.0790		2.4196	4.8343	4.4221	1.3974	2.7940	5.1522	2.4238	3.8730	2.8878	1.0844	3.4015	5.7376	5.1159	2.1520	3.8776	6.2103	3.4056
C6	2.5046	1.4052	3.0790	3.6450	2.4196		4.4221	4.8343	2.7940	1.3974	5.1522	2.4238	2.8878	3.8730	3.4015	1.0844	5.1159	5.7376	3.8776	2.1520	6.2103	3.4056
C7	2.4341	3.7888	1.3974	2.7940	4.8343	4.4221		2.4193	6.1123	5.7910	1.3990	6.5188	2.1557	3.8781	4.8549	4.1101	1.0836	3.4026	6.9583	6.4540	2.1571	7.5859
C8	2.4341	3.7888	2.7940	1.3974	4.4221	4.8343	2.4193		5.7910	6.1123	1.3990	6.5188	3.8781	2.1557	4.1101	4.8549	3.4026	1.0836	6.4540	6.9583	2.1571	7.5859
C9	3.7888	2.4341	4.8343	4.4221	1.3974	2.7940	6.1123	5.7910		2.4193	6.5188	1.3990	4.8549	4.1101	2.1557	3.8781	6.9583	6.4540	1.0836	3.4026	7.5859	2.1571
C10	3.7888	2.4341	4.4221	4.8343	2.7940	1.3974	5.7910	6.1123	2.4193		6.5188	1.3990	4.1101	4.8549	3.8781	2.1557	6.4540	6.9583	3.4026	1.0836	7.5859	2.1571
C11	2.8151	4.2933	2.4238	2.4238	5.1522	5.1522	1.3990	1.3990	6.5188	6.5188		7.1084	3.4062	3.4062	4.9549	4.9549	2.1564	2.1564	7.2691	7.2691	1.0832	8.1916
C12	4.2933	2.8151	5.1522	5.1522	2.4238	2.4238	6.5188	6.5188	1.3990	1.3990	7.1084		4.9549	4.9549	3.4062	3.4062	7.2691	7.2691	2.1564	2.1564	8.1916	1.0832
H13	2.1550	2.7086	1.0844	3.4015	3.8730	2.8878	2.1557	3.8781	4.8549	4.1101	3.4062	4.9549		4.2962	4.2864	2.5923	2.4789	4.9617	5.7996	4.6718	4.3014	5.9495
H14	2.1550	2.7086	3.4015	1.0844	2.8878	3.8730	3.8781	2.1557	4.1101	4.8549	3.4062	4.9549	4.2962		2.5923	4.2864	4.9617	2.4789	4.6718	5.7996	4.3014	5.9495
H15	2.7086	2.1550	3.8730	2.8878	1.0844	3.4015	4.8549	4.1101	2.1557	3.8781	4.9549	3.4062	4.2864	2.5923		4.2962	5.7996	4.6718	2.4789	4.9617	5.9495	4.3014
H16	2.7086	2.1550	2.8878	3.8730	3.4015	1.0844	4.1101	4.8549	3.8781	2.1557	4.9549	3.4062	2.5923	4.2864	4.2962		4.6718	5.7996	4.9617	2.4789	5.9495	4.3014
H17	3.4129	4.6550	2.1520	3.8776	5.7376	5.1159	1.0836	3.4026	6.9583	6.4540	2.1564	7.2691	2.4789	4.9617	5.7996	4.6718		4.3002	7.8221	7.0157	2.4860	8.3100
H18	3.4129	4.6550	3.8776	2.1520	5.1159	5.7376	3.4026	1.0836	6.4540	6.9583	2.1564	7.2691	4.9617	2.4789	4.6718	5.7996	4.3002		7.0157	7.8221	2.4860	8.3100
H19	4.6550	3.4129	5.7376	5.1159	2.1520	3.8776	6.9583	6.4540	1.0836	3.4026	7.2691	2.1564	5.7996	4.6718	2.4789	4.9617	7.8221	7.0157		4.3002	8.3100	2.4860
H20	4.6550	3.4129	5.1159	5.7376	3.8776	2.1520	6.4540	6.9583	3.4026	1.0836	7.2691	2.1564	4.6718	5.7996	4.9617	2.4789	7.0157	7.8221	4.3002		8.3100	2.4860
H21	3.8983	5.3765	3.4056	3.4056	6.2103	6.2103	2.1571	2.1571	7.5859	7.5859	1.0832	8.1916	4.3014	4.3014	5.9495	5.9495	2.4860	2.4860	8.3100	8.3100		9.2748
H22	5.3765	3.8983	6.2103	6.2103	3.4056	3.4056	7.5859	7.5859	2.1571	2.1571	8.1916	1.0832	5.9495	5.9495	4.3014	4.3014	8.3100	8.3100	2.4860	2.4860	9.2748

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	120.571	C1	C3	H13	119.345
C1	C4	C8	120.571	C1	C4	H14	119.345
C2	C1	C3	120.577	C2	C1	C4	120.577
C2	C5	C9	120.571	C2	C5	H15	119.345
C2	C6	C10	120.571	C2	C6	H16	119.345
C3	C1	C4	118.846	C3	C7	C11	120.163
C3	C7	H17	119.775	C4	C8	C11	120.163
C4	C8	H18	119.775	C5	C2	C6	118.846
C5	C9	C12	120.163	C5	C9	H19	119.775
C6	C10	C12	120.163	C6	C10	H20	119.775
C7	C3	H13	120.068	C7	C11	C8	119.685
C7	C11	H21	120.158	C8	C4	H14	120.068
C8	C11	H21	120.158	C9	C5	H15	120.068
C9	C12	C10	119.685	C9	C12	H22	120.158
C10	C6	H16	120.068	C10	C12	H22	120.158
C11	C7	H17	120.059	C11	C8	H18	120.059
C12	C9	H19	120.059	C12	C10	H20	120.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)