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	-461.909966
Energy at 298.15K	-461.919812
HF Energy	-460.270271
Nuclear repulsion energy	600.453754

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	3282	3067	0.00
2	A	3266	3052	0.00
3	A	3252	3038	0.00
4	A	1686	1576	0.00
5	A	1573	1470	0.00
6	A	1345	1257	0.00
7	A	1231	1150	0.00
8	A	1070	1000	0.00
9	A	1027	960	0.00
10	A	922	862	0.00
11	A	852	797	0.00
12	A	762	712	0.00
13	A	410	383	0.00
14	A	313	292	0.00
15	A	73	68	0.00
16	B₁	3282	3066	36.70
17	B₁	3263	3049	10.72
18	B₁	3250	3037	10.87
19	B₁	1678	1568	7.00
20	B₁	1542	1441	28.28
21	B₁	1226	1145	1.03
22	B₁	1085	1014	2.46
23	B₁	1034	966	3.80
24	B₁	1020	953	3.24
25	B₁	917	857	0.57
26	B₁	847	791	0.48
27	B₁	621	580	6.14
28	B₁	397	371	0.32
29	B₂	3272	3057	42.46
30	B₂	3257	3043	0.20
31	B₂	1649	1541	3.01
32	B₂	1503	1405	6.77
33	B₂	1458	1363	2.21
34	B₂	1345	1256	3.67
35	B₂	1210	1130	0.04
36	B₂	1120	1046	6.31
37	B₂	919	859	0.08
38	B₂	895	836	0.34
39	B₂	755	706	15.49
40	B₂	642	600	0.49
41	B₂	587	549	2.13
42	B₂	499	466	0.70
43	B₂	270	252	0.08
44	B₂	119	111	0.07
45	B₃	3271	3056	8.56
46	B₃	3253	3040	0.35
47	B₃	1664	1554	0.11
48	B₃	1517	1417	1.62
49	B₃	1472	1375	0.00
50	B₃	1368	1278	0.06
51	B₃	1210	1130	0.00
52	B₃	1126	1053	0.60
53	B₃	920	860	0.02
54	B₃	886	828	0.91
55	B₃	736	687	110.06
56	B₃	628	587	0.09
57	B₃	566	529	1.80
58	B₃	480	449	4.22
59	B₃	355	332	0.06
60	B₃	94	88	0.64

Unscaled Zero Point Vibrational Energy (zpe) 40133.5 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 37500.7 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
0.09538	0.01829	0.01607

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	0.738
C2	0.000	0.000	-0.738
C3	-0.452	1.118	1.452
C4	0.452	-1.118	1.452
C5	-0.452	-1.118	-1.452
C6	0.452	1.118	-1.452
C7	-0.449	1.119	2.845
C8	0.449	-1.119	2.845
C9	-0.449	-1.119	-2.845
C10	0.449	1.119	-2.845
C11	0.000	0.000	3.546
C12	0.000	0.000	-3.546
H13	-0.827	1.977	0.909
H14	0.827	-1.977	0.909
H15	-0.827	-1.977	-0.909
H16	0.827	1.977	-0.909
H17	-0.807	1.987	3.382
H18	0.807	-1.987	3.382
H19	-0.807	-1.987	-3.382
H20	0.807	1.987	-3.382
H21	0.000	0.000	4.627
H22	0.000	0.000	-4.627

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		1.4756	1.4018	1.4018	2.4997	2.4997	2.4276	2.4276	3.7799	3.7799	2.8077	4.2833	2.1499	2.1499	2.7029	2.7029	3.4049	3.4049	4.6449	4.6449	3.8893	5.3649
C2	1.4756		2.4997	2.4997	1.4018	1.4018	3.7799	3.7799	2.4276	2.4276	4.2833	2.8077	2.7029	2.7029	2.1499	2.1499	4.6449	4.6449	3.4049	3.4049	5.3649	3.8893
C3	1.4018	2.4997		2.4128	3.6649	3.0409	1.3930	2.7857	4.8439	4.3898	2.4166	5.1407	1.0825	3.3930	3.9110	2.8193	2.1467	3.8676	5.7564	5.0703	3.3970	6.1973
C4	1.4018	2.4997	2.4128		3.0409	3.6649	2.7857	1.3930	4.3898	4.8439	2.4166	5.1407	3.3930	1.0825	2.8193	3.9110	3.8676	2.1467	5.0703	5.7564	3.3970	6.1973
C5	2.4997	1.4018	3.6649	3.0409		2.4128	4.8439	4.3898	1.3930	2.7857	5.1407	2.4166	3.9110	2.8193	1.0825	3.3930	5.7564	5.0703	2.1467	3.8676	6.1973	3.3970
C6	2.4997	1.4018	3.0409	3.6649	2.4128		4.3898	4.8439	2.7857	1.3930	5.1407	2.4166	2.8193	3.9110	3.3930	1.0825	5.0703	5.7564	3.8676	2.1467	6.1973	3.3970
C7	2.4276	3.7799	1.3930	2.7857	4.8439	4.3898		2.4120	6.1137	5.7597	1.3949	6.5029	2.1504	3.8680	4.8807	4.0567	1.0819	3.3937	6.9678	6.4114	2.1522	7.5684
C8	2.4276	3.7799	2.7857	1.3930	4.3898	4.8439	2.4120		5.7597	6.1137	1.3949	6.5029	3.8680	2.1504	4.0567	4.8807	3.3937	1.0819	6.4114	6.9678	2.1522	7.5684
C9	3.7799	2.4276	4.8439	4.3898	1.3930	2.7857	6.1137	5.7597		2.4120	6.5029	1.3949	4.8807	4.0567	2.1504	3.8680	6.9678	6.4114	1.0819	3.3937	7.5684	2.1522
C10	3.7799	2.4276	4.3898	4.8439	2.7857	1.3930	5.7597	6.1137	2.4120		6.5029	1.3949	4.0567	4.8807	3.8680	2.1504	6.4114	6.9678	3.3937	1.0819	7.5684	2.1522
C11	2.8077	4.2833	2.4166	2.4166	5.1407	5.1407	1.3949	1.3949	6.5029	6.5029		7.0910	3.3974	3.3974	4.9435	4.9435	2.1511	2.1511	7.2522	7.2522	1.0816	8.1726
C12	4.2833	2.8077	5.1407	5.1407	2.4166	2.4166	6.5029	6.5029	1.3949	1.3949	7.0910		4.9435	4.9435	3.3974	3.3974	7.2522	7.2522	2.1511	2.1511	8.1726	1.0816
H13	2.1499	2.7029	1.0825	3.3930	3.9110	2.8193	2.1504	3.8680	4.8807	4.0567	3.3974	4.9435		4.2862	4.3522	2.4584	2.4730	4.9499	5.8423	4.5923	4.2913	5.9367
H14	2.1499	2.7029	3.3930	1.0825	2.8193	3.9110	3.8680	2.1504	4.0567	4.8807	3.3974	4.9435	4.2862		2.4584	4.3522	4.9499	2.4730	4.5923	5.8423	4.2913	5.9367
H15	2.7029	2.1499	3.9110	2.8193	1.0825	3.3930	4.8807	4.0567	2.1504	3.8680	4.9435	3.3974	4.3522	2.4584		4.2862	5.8423	4.5923	2.4730	4.9499	5.9367	4.2913
H16	2.7029	2.1499	2.8193	3.9110	3.3930	1.0825	4.0567	4.8807	3.8680	2.1504	4.9435	3.3974	2.4584	4.3522	4.2862		4.5923	5.8423	4.9499	2.4730	5.9367	4.2913
H17	3.4049	4.6449	2.1467	3.8676	5.7564	5.0703	1.0819	3.3937	6.9678	6.4114	2.1511	7.2522	2.4730	4.9499	5.8423	4.5923		4.2897	7.8455	6.9546	2.4800	8.2916
H18	3.4049	4.6449	3.8676	2.1467	5.0703	5.7564	3.3937	1.0819	6.4114	6.9678	2.1511	7.2522	4.9499	2.4730	4.5923	5.8423	4.2897		6.9546	7.8455	2.4800	8.2916
H19	4.6449	3.4049	5.7564	5.0703	2.1467	3.8676	6.9678	6.4114	1.0819	3.3937	7.2522	2.1511	5.8423	4.5923	2.4730	4.9499	7.8455	6.9546		4.2897	8.2916	2.4800
H20	4.6449	3.4049	5.0703	5.7564	3.8676	2.1467	6.4114	6.9678	3.3937	1.0819	7.2522	2.1511	4.5923	5.8423	4.9499	2.4730	6.9546	7.8455	4.2897		8.2916	2.4800
H21	3.8893	5.3649	3.3970	3.3970	6.1973	6.1973	2.1522	2.1522	7.5684	7.5684	1.0816	8.1726	4.2913	4.2913	5.9367	5.9367	2.4800	2.4800	8.2916	8.2916		9.2542
H22	5.3649	3.8893	6.1973	6.1973	3.3970	3.3970	7.5684	7.5684	2.1522	2.1522	8.1726	1.0816	5.9367	5.9367	4.2913	4.2913	8.2916	8.2916	2.4800	2.4800	9.2542

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.612	C1	C2	C6	120.612
C1	C3	C7	120.595	C1	C3	H13	119.307
C1	C4	C8	120.595	C1	C4	H14	119.307
C2	C1	C3	120.612	C2	C1	C4	120.612
C2	C5	C9	120.595	C2	C5	H15	119.307
C2	C6	C10	120.595	C2	C6	H16	119.307
C3	C1	C4	118.777	C3	C7	C11	120.181
C3	C7	H17	119.779	C4	C8	C11	120.181
C4	C8	H18	119.779	C5	C2	C6	118.777
C5	C9	C12	120.181	C5	C9	H19	119.779
C6	C10	C12	120.181	C6	C10	H20	119.779
C7	C3	H13	120.083	C7	C11	C8	119.670
C7	C11	H21	120.165	C8	C4	H14	120.083
C8	C11	H21	120.165	C9	C5	H15	120.083
C9	C12	C10	119.670	C9	C12	H22	120.165
C10	C6	H16	120.083	C10	C12	H22	120.165
C11	C7	H17	120.036	C11	C8	H18	120.036
C12	C9	H19	120.036	C12	C10	H20	120.036

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)