CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-458.729228
Energy at 298.15K	-458.739236
HF Energy	-457.680937
Nuclear repulsion energy	595.332260

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3061	0.00
2	A	3195	3039	0.00
3	A	3181	3026	0.00
4	A	1606	1528	0.00
5	A	1541	1466	0.00
6	A	1308	1244	0.00
7	A	1247	1186	0.00
8	A	1058	1007	0.00
9	A	1023	973	0.00
10	A	923	878	0.00
11	A	842	801	0.00
12	A	764	727	0.00
13	A	420	399	0.00
14	A	310	295	0.00
15	A	58	55	0.00
16	B₁	3217	3060	32.19
17	B₁	3193	3038	8.94
18	B₁	3179	3024	10.08
19	B₁	1600	1522	6.33
20	B₁	1528	1454	33.79
21	B₁	1246	1185	1.18
22	B₁	1073	1020	1.22
23	B₁	1055	1004	8.37
24	B₁	994	946	0.56
25	B₁	920	875	0.40
26	B₁	836	796	0.35
27	B₁	650	618	4.70
28	B₁	411	391	0.23
29	B₂	3203	3047	34.01
30	B₂	3184	3029	0.14
31	B₂	1576	1500	5.35
32	B₂	1482	1410	9.21
33	B₂	1376	1309	3.34
34	B₂	1303	1240	0.88
35	B₂	1239	1179	0.11
36	B₂	1095	1041	4.05
37	B₂	926	881	0.15
38	B₂	887	844	0.38
39	B₂	760	723	21.60
40	B₂	683	649	6.72
41	B₂	657	625	0.14
42	B₂	545	518	4.88
43	B₂	278	264	0.17
44	B₂	111	106	0.16
45	B₃	3203	3047	9.55
46	B₃	3181	3026	0.66
47	B₃	1584	1507	0.33
48	B₃	1501	1427	2.76
49	B₃	1393	1325	0.10
50	B₃	1316	1252	0.01
51	B₃	1241	1180	0.00
52	B₃	1110	1056	0.41
53	B₃	926	881	0.06
54	B₃	879	837	1.30
55	B₃	734	698	124.58
56	B₃	684	651	16.87
57	B₃	649	618	0.12
58	B₃	516	491	11.17
59	B₃	350	333	0.11
60	B₃	92	88	0.90

Unscaled Zero Point Vibrational Energy (zpe) 39628.7 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 37698.8 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 MP2/3-21G*

A	B	C
0.09381	0.01782	0.01594

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

Geometric Data calculated at MP2/3-21G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.747
C2	0.000	0.000	-0.747
C3	-0.529	1.096	1.463
C4	0.529	-1.096	1.463
C5	-0.529	-1.096	-1.463
C6	0.529	1.096	-1.463
C7	-0.527	1.097	2.868
C8	0.527	-1.097	2.868
C9	-0.527	-1.097	-2.868
C10	0.527	1.097	-2.868
C11	0.000	0.000	3.575
C12	0.000	0.000	-3.575
H13	-0.958	1.933	0.915
H14	0.958	-1.933	0.915
H15	-0.958	-1.933	-0.915
H16	0.958	1.933	-0.915
H17	-0.943	1.943	3.409
H18	0.943	-1.943	3.409
H19	-0.943	-1.943	-3.409
H20	0.943	1.943	-3.409
H21	0.000	0.000	4.662
H22	0.000	0.000	-4.662

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		1.4934	1.4122	1.4122	2.5229	2.5229	2.4459	2.4459	3.8144	3.8144	2.8285	4.3219	2.1638	2.1638	2.7233	2.7233	3.4285	3.4285	4.6838	4.6838	3.9154	5.4088
C2	1.4934		2.5229	2.5229	1.4122	1.4122	3.8144	3.8144	2.4459	2.4459	4.3219	2.8285	2.7233	2.7233	2.1638	2.1638	4.6838	4.6838	3.4285	3.4285	5.4088	3.9154
C3	1.4122	2.5229		2.4338	3.6562	3.1120	1.4052	2.8102	4.8549	4.4587	2.4374	5.1833	1.0883	3.4182	3.8749	2.9275	2.1625	3.8973	5.7575	5.1603	3.4225	6.2450
C4	1.4122	2.5229	2.4338		3.1120	3.6562	2.8102	1.4052	4.4587	4.8549	2.4374	5.1833	3.4182	1.0883	2.9275	3.8749	3.8973	2.1625	5.1603	5.7575	3.4225	6.2450
C5	2.5229	1.4122	3.6562	3.1120		2.4338	4.8549	4.4587	1.4052	2.8102	5.1833	2.4374	3.8749	2.9275	1.0883	3.4182	5.7575	5.1603	2.1625	3.8973	6.2450	3.4225
C6	2.5229	1.4122	3.1120	3.6562	2.4338		4.4587	4.8549	2.8102	1.4052	5.1833	2.4374	2.9275	3.8749	3.4182	1.0883	5.1603	5.7575	3.8973	2.1625	6.2450	3.4225
C7	2.4459	3.8144	1.4052	2.8102	4.8549	4.4587		2.4334	6.1418	5.8331	1.4071	6.5575	2.1677	3.8983	4.8663	4.1501	1.0872	3.4195	6.9874	6.5032	2.1673	7.6282
C8	2.4459	3.8144	2.8102	1.4052	4.4587	4.8549	2.4334		5.8331	6.1418	1.4071	6.5575	3.8983	2.1677	4.1501	4.8663	3.4195	1.0872	6.5032	6.9874	2.1673	7.6282
C9	3.8144	2.4459	4.8549	4.4587	1.4052	2.8102	6.1418	5.8331		2.4334	6.5575	1.4071	4.8663	4.1501	2.1677	3.8983	6.9874	6.5032	1.0872	3.4195	7.6282	2.1673
C10	3.8144	2.4459	4.4587	4.8549	2.8102	1.4052	5.8331	6.1418	2.4334		6.5575	1.4071	4.1501	4.8663	3.8983	2.1677	6.5032	6.9874	3.4195	1.0872	7.6282	2.1673
C11	2.8285	4.3219	2.4374	2.4374	5.1833	5.1833	1.4071	1.4071	6.5575	6.5575		7.1504	3.4246	3.4246	4.9819	4.9819	2.1660	2.1660	7.3109	7.3109	1.0869	8.2373
C12	4.3219	2.8285	5.1833	5.1833	2.4374	2.4374	6.5575	6.5575	1.4071	1.4071	7.1504		4.9819	4.9819	3.4246	3.4246	7.3109	7.3109	2.1660	2.1660	8.2373	1.0869
H13	2.1638	2.7233	1.0883	3.4182	3.8749	2.9275	2.1677	3.8983	4.8663	4.1501	3.4246	4.9819		4.3144	4.2774	2.6500	2.4941	4.9855	5.8075	4.7243	4.3232	5.9802
H14	2.1638	2.7233	3.4182	1.0883	2.9275	3.8749	3.8983	2.1677	4.1501	4.8663	3.4246	4.9819	4.3144		2.6500	4.2774	4.9855	2.4941	4.7243	5.8075	4.3232	5.9802
H15	2.7233	2.1638	3.8749	2.9275	1.0883	3.4182	4.8663	4.1501	2.1677	3.8983	4.9819	3.4246	4.2774	2.6500		4.3144	5.8075	4.7243	2.4941	4.9855	5.9802	4.3232
H16	2.7233	2.1638	2.9275	3.8749	3.4182	1.0883	4.1501	4.8663	3.8983	2.1677	4.9819	3.4246	2.6500	4.2774	4.3144		4.7243	5.8075	4.9855	2.4941	5.9802	4.3232
H17	3.4285	4.6838	2.1625	3.8973	5.7575	5.1603	1.0872	3.4195	6.9874	6.5032	2.1660	7.3109	2.4941	4.9855	5.8075	4.7243		4.3194	7.8484	7.0750	2.4967	8.3555
H18	3.4285	4.6838	3.8973	2.1625	5.1603	5.7575	3.4195	1.0872	6.5032	6.9874	2.1660	7.3109	4.9855	2.4941	4.7243	5.8075	4.3194		7.0750	7.8484	2.4967	8.3555
H19	4.6838	3.4285	5.7575	5.1603	2.1625	3.8973	6.9874	6.5032	1.0872	3.4195	7.3109	2.1660	5.8075	4.7243	2.4941	4.9855	7.8484	7.0750		4.3194	8.3555	2.4967
H20	4.6838	3.4285	5.1603	5.7575	3.8973	2.1625	6.5032	6.9874	3.4195	1.0872	7.3109	2.1660	4.7243	5.8075	4.9855	2.4941	7.0750	7.8484	4.3194		8.3555	2.4967
H21	3.9154	5.4088	3.4225	3.4225	6.2450	6.2450	2.1673	2.1673	7.6282	7.6282	1.0869	8.2373	4.3232	4.3232	5.9802	5.9802	2.4967	2.4967	8.3555	8.3555		9.3241
H22	5.4088	3.9154	6.2450	6.2450	3.4225	3.4225	7.6282	7.6282	2.1673	2.1673	8.2373	1.0869	5.9802	5.9802	4.3232	4.3232	8.3555	8.3555	2.4967	2.4967	9.3241

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.491	C1	C2	C6	120.491
C1	C3	C7	120.482	C1	C3	H13	119.276
C1	C4	C8	120.482	C1	C4	H14	119.276
C2	C1	C3	120.491	C2	C1	C4	120.491
C2	C5	C9	120.482	C2	C5	H15	119.276
C2	C6	C10	120.482	C2	C6	H16	119.276
C3	C1	C4	119.018	C3	C7	C11	120.158
C3	C7	H17	119.834	C4	C8	C11	120.158
C4	C8	H18	119.834	C5	C2	C6	119.018
C5	C9	C12	120.158	C5	C9	H19	119.834
C6	C10	C12	120.158	C6	C10	H20	119.834
C7	C3	H13	120.230	C7	C11	C8	119.700
C7	C11	H21	120.150	C8	C4	H14	120.230
C8	C11	H21	120.150	C9	C5	H15	120.230
C9	C12	C10	119.700	C9	C12	H22	120.150
C10	C6	H16	120.230	C10	C12	H22	120.150
C11	C7	H17	120.006	C11	C8	H18	120.006
C12	C9	H19	120.006	C12	C10	H20	120.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)