CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-461.151448
Energy at 298.15K	-461.161146
HF Energy	-460.086360
Nuclear repulsion energy	593.301161

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3049	0.00
2	A	3185	3026	0.00
3	A	3170	3012	0.00
4	A	1642	1560	0.00
5	A	1548	1471	0.00
6	A	1330	1263	0.00
7	A	1243	1181	0.00
8	A	1057	1005	0.00
9	A	1026	975	0.00
10	A	857	814	0.00
11	A	818	777	0.00
12	A	761	723	0.00
13	A	407	387	0.00
14	A	311	296	0.00
15	A	69	65	0.00
16	B₁	3208	3048	54.41
17	B₁	3183	3024	17.18
18	B₁	3168	3010	15.61
19	B₁	1631	1549	6.52
20	B₁	1524	1448	29.57
21	B₁	1239	1177	1.19
22	B₁	1074	1021	1.95
23	B₁	1043	991	7.50
24	B₁	1004	954	0.67
25	B₁	854	811	0.39
26	B₁	811	770	0.66
27	B₁	636	604	4.93
28	B₁	395	376	0.27
29	B₂	3194	3035	64.51
30	B₂	3174	3015	0.32
31	B₂	1602	1522	3.54
32	B₂	1478	1404	8.60
33	B₂	1392	1323	0.28
34	B₂	1341	1274	3.45
35	B₂	1229	1167	0.05
36	B₂	1107	1051	5.39
37	B₂	864	821	0.35
38	B₂	847	804	0.19
39	B₂	739	703	19.40
40	B₂	650	618	1.02
41	B₂	603	573	5.19
42	B₂	481	457	0.85
43	B₂	268	254	0.09
44	B₂	117	111	0.10
45	B₃	3193	3034	14.16
46	B₃	3170	3012	1.14
47	B₃	1614	1534	0.13
48	B₃	1499	1425	1.88
49	B₃	1382	1313	0.07
50	B₃	1379	1310	0.00
51	B₃	1229	1168	0.00
52	B₃	1119	1063	0.51
53	B₃	862	819	0.20
54	B₃	841	799	0.58
55	B₃	715	679	138.83
56	B₃	638	606	0.16
57	B₃	565	537	4.97
58	B₃	471	447	5.69
59	B₃	355	337	0.09
60	B₃	96	91	0.76

Unscaled Zero Point Vibrational Energy (zpe) 39307.1 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 37345.7 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=FULL/6-31G

A	B	C
0.09320	0.01780	0.01573

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

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

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.746
C2	0.000	0.000	-0.746
C3	-0.481	1.122	1.469
C4	0.481	-1.122	1.469
C5	-0.481	-1.122	-1.469
C6	0.481	1.122	-1.469
C7	-0.477	1.124	2.880
C8	0.477	-1.124	2.880
C9	-0.477	-1.124	-2.880
C10	0.477	1.124	-2.880
C11	0.000	0.000	3.590
C12	0.000	0.000	-3.590
H13	-0.878	1.981	0.924
H14	0.878	-1.981	0.924
H15	-0.878	-1.981	-0.924
H16	0.878	1.981	-0.924
H17	-0.856	1.992	3.422
H18	0.856	-1.992	3.422
H19	-0.856	-1.992	-3.422
H20	0.856	1.992	-3.422
H21	0.000	0.000	4.681
H22	0.000	0.000	-4.681

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		1.4921	1.4185	1.4185	2.5292	2.5292	2.4583	2.4583	3.8258	3.8258	2.8437	4.3358	2.1739	2.1739	2.7356	2.7356	3.4438	3.4438	4.6981	4.6981	3.9346	5.4267
C2	1.4921		2.5292	2.5292	1.4185	1.4185	3.8258	3.8258	2.4583	2.4583	4.3358	2.8437	2.7356	2.7356	2.1739	2.1739	4.6981	4.6981	3.4438	3.4438	5.4267	3.9346
C3	1.4185	2.5292		2.4404	3.6970	3.0920	1.4104	2.8192	4.8944	4.4534	2.4464	5.2042	1.0924	3.4304	3.9384	2.8831	2.1704	3.9104	5.8102	5.1448	3.4353	6.2699
C4	1.4185	2.5292	2.4404		3.0920	3.6970	2.8192	1.4104	4.4534	4.8944	2.4464	5.2042	3.4304	1.0924	2.8831	3.9384	3.9104	2.1704	5.1448	5.8102	3.4353	6.2699
C5	2.5292	1.4185	3.6970	3.0920		2.4404	4.8944	4.4534	1.4104	2.8192	5.2042	2.4464	3.9384	2.8831	1.0924	3.4304	5.8102	5.1448	2.1704	3.9104	6.2699	3.4353
C6	2.5292	1.4185	3.0920	3.6970	2.4404		4.4534	4.8944	2.8192	1.4104	5.2042	2.4464	2.8831	3.9384	3.4304	1.0924	5.1448	5.8102	3.9104	2.1704	6.2699	3.4353
C7	2.4583	3.8258	1.4104	2.8192	4.8944	4.4534		2.4417	6.1823	5.8381	1.4123	6.5836	2.1724	3.9113	4.9262	4.1280	1.0912	3.4317	7.0399	6.4995	2.1757	7.6583
C8	2.4583	3.8258	2.8192	1.4104	4.4534	4.8944	2.4417		5.8381	6.1823	1.4123	6.5836	3.9113	2.1724	4.1280	4.9262	3.4317	1.0912	6.4995	7.0399	2.1757	7.6583
C9	3.8258	2.4583	4.8944	4.4534	1.4104	2.8192	6.1823	5.8381		2.4417	6.5836	1.4123	4.9262	4.1280	2.1724	3.9113	7.0399	6.4995	1.0912	3.4317	7.6583	2.1757
C10	3.8258	2.4583	4.4534	4.8944	2.8192	1.4104	5.8381	6.1823	2.4417		6.5836	1.4123	4.1280	4.9262	3.9113	2.1724	6.4995	7.0399	3.4317	1.0912	7.6583	2.1757
C11	2.8437	4.3358	2.4464	2.4464	5.2042	5.2042	1.4123	1.4123	6.5836	6.5836		7.1795	3.4350	3.4350	5.0069	5.0069	2.1742	2.1742	7.3392	7.3392	1.0909	8.2704
C12	4.3358	2.8437	5.2042	5.2042	2.4464	2.4464	6.5836	6.5836	1.4123	1.4123	7.1795		5.0069	5.0069	3.4350	3.4350	7.3392	7.3392	2.1742	2.1742	8.2704	1.0909
H13	2.1739	2.7356	1.0924	3.4304	3.9384	2.8831	2.1724	3.9113	4.9262	4.1280	3.4350	5.0069		4.3332	4.3716	2.5490	2.4981	5.0025	5.8882	4.6791	4.3365	6.0089
H14	2.1739	2.7356	3.4304	1.0924	2.8831	3.9384	3.9113	2.1724	4.1280	4.9262	3.4350	5.0069	4.3332		2.5490	4.3716	5.0025	2.4981	4.6791	5.8882	4.3365	6.0089
H15	2.7356	2.1739	3.9384	2.8831	1.0924	3.4304	4.9262	4.1280	2.1724	3.9113	5.0069	3.4350	4.3716	2.5490		4.3332	5.8882	4.6791	2.4981	5.0025	6.0089	4.3365
H16	2.7356	2.1739	2.8831	3.9384	3.4304	1.0924	4.1280	4.9262	3.9113	2.1724	5.0069	3.4350	2.5490	4.3716	4.3332		4.6791	5.8882	5.0025	2.4981	6.0089	4.3365
H17	3.4438	4.6981	2.1704	3.9104	5.8102	5.1448	1.0912	3.4317	7.0399	6.4995	2.1742	7.3392	2.4981	5.0025	5.8882	4.6791		4.3354	7.9189	7.0549	2.5066	8.3876
H18	3.4438	4.6981	3.9104	2.1704	5.1448	5.8102	3.4317	1.0912	6.4995	7.0399	2.1742	7.3392	5.0025	2.4981	4.6791	5.8882	4.3354		7.0549	7.9189	2.5066	8.3876
H19	4.6981	3.4438	5.8102	5.1448	2.1704	3.9104	7.0399	6.4995	1.0912	3.4317	7.3392	2.1742	5.8882	4.6791	2.4981	5.0025	7.9189	7.0549		4.3354	8.3876	2.5066
H20	4.6981	3.4438	5.1448	5.8102	3.9104	2.1704	6.4995	7.0399	3.4317	1.0912	7.3392	2.1742	4.6791	5.8882	5.0025	2.4981	7.0549	7.9189	4.3354		8.3876	2.5066
H21	3.9346	5.4267	3.4353	3.4353	6.2699	6.2699	2.1757	2.1757	7.6583	7.6583	1.0909	8.2704	4.3365	4.3365	6.0089	6.0089	2.5066	2.5066	8.3876	8.3876		9.3613
H22	5.4267	3.9346	6.2699	6.2699	3.4353	3.4353	7.6583	7.6583	2.1757	2.1757	8.2704	1.0909	6.0089	6.0089	4.3365	4.3365	8.3876	8.3876	2.5066	2.5066	9.3613

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.658	C1	C2	C6	120.658
C1	C3	C7	120.684	C1	C3	H13	119.380
C1	C4	C8	120.684	C1	C4	H14	119.380
C2	C1	C3	120.658	C2	C1	C4	120.658
C2	C5	C9	120.684	C2	C5	H15	119.380
C2	C6	C10	120.684	C2	C6	H16	119.380
C3	C1	C4	118.683	C3	C7	C11	120.154
C3	C7	H17	119.828	C4	C8	C11	120.154
C4	C8	H18	119.828	C5	C2	C6	118.683
C5	C9	C12	120.154	C5	C9	H19	119.828
C6	C10	C12	120.154	C6	C10	H20	119.828
C7	C3	H13	119.921	C7	C11	C8	119.639
C7	C11	H21	120.180	C8	C4	H14	119.921
C8	C11	H21	120.180	C9	C5	H15	119.921
C9	C12	C10	119.639	C9	C12	H22	120.180
C10	C6	H16	119.921	C10	C12	H22	120.180
C11	C7	H17	120.014	C11	C8	H18	120.014
C12	C9	H19	120.014	C12	C10	H20	120.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)