CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-461.830853
Energy at 298.15K	-461.840766
HF Energy	-460.250917
Nuclear repulsion energy	598.549784

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3067	0.00
2	A	3206	3053	0.00
3	A	3189	3037	0.00
4	A	1706	1625	0.00
5	A	1581	1506	0.00
6	A	1340	1276	0.00
7	A	1236	1177	0.00
8	A	1073	1022	0.00
9	A	1029	979	0.00
10	A	927	882	0.00
11	A	853	812	0.00
12	A	764	728	0.00
13	A	413	394	0.00
14	A	313	298	0.00
15	A	68	65	0.00
16	B₁	3219	3066	38.09
17	B₁	3202	3050	26.05
18	B₁	3188	3036	8.93
19	B₁	1694	1613	10.30
20	B₁	1551	1477	33.40
21	B₁	1231	1172	0.80
22	B₁	1089	1038	2.53
23	B₁	1037	988	3.62
24	B₁	1023	974	1.95
25	B₁	922	878	0.40
26	B₁	848	808	0.29
27	B₁	626	597	5.81
28	B₁	404	385	0.21
29	B₂	3211	3058	51.48
30	B₂	3196	3043	2.90
31	B₂	1662	1583	3.95
32	B₂	1494	1423	10.65
33	B₂	1369	1303	1.57
34	B₂	1295	1233	0.86
35	B₂	1202	1145	0.12
36	B₂	1124	1070	5.60
37	B₂	918	874	0.17
38	B₂	897	854	0.41
39	B₂	764	727	15.66
40	B₂	651	620	2.01
41	B₂	627	597	1.80
42	B₂	528	503	1.66
43	B₂	273	260	0.08
44	B₂	121	115	0.10
45	B₃	3209	3056	11.65
46	B₃	3193	3040	0.02
47	B₃	1679	1599	0.19
48	B₃	1523	1450	1.90
49	B₃	1373	1308	0.02
50	B₃	1313	1251	0.02
51	B₃	1204	1146	0.00
52	B₃	1129	1075	0.52
53	B₃	917	874	0.09
54	B₃	888	846	1.53
55	B₃	739	704	119.30
56	B₃	634	604	0.64
57	B₃	616	586	2.13
58	B₃	497	473	5.80
59	B₃	358	341	0.08
60	B₃	95	91	0.70

Unscaled Zero Point Vibrational Energy (zpe) 39824.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 37925.0 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 QCISD/6-31G*

A	B	C
0.09507	0.01812	0.01597

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

Geometric Data calculated at QCISD/6-31G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.744
C2	0.000	0.000	-0.744
C3	-0.461	1.116	1.459
C4	0.461	-1.116	1.459
C5	-0.461	-1.116	-1.459
C6	0.461	1.116	-1.459
C7	-0.460	1.116	2.856
C8	0.460	-1.116	2.856
C9	-0.460	-1.116	-2.856
C10	0.460	1.116	-2.856
C11	0.000	0.000	3.559
C12	0.000	0.000	-3.559
H13	-0.843	1.980	0.917
H14	0.843	-1.980	0.917
H15	-0.843	-1.980	-0.917
H16	0.843	1.980	-0.917
H17	-0.827	1.988	3.396
H18	0.827	-1.988	3.396
H19	-0.827	-1.988	-3.396
H20	0.827	1.988	-3.396
H21	0.000	0.000	4.648
H22	0.000	0.000	-4.648

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		1.4883	1.4034	1.4034	2.5127	2.5127	2.4322	2.4322	3.7967	3.7967	2.8144	4.3027	2.1589	2.1589	2.7184	2.7184	3.4158	3.4158	4.6663	4.6663	3.9035	5.3917
C2	1.4883		2.5127	2.5127	1.4034	1.4034	3.7967	3.7967	2.4322	2.4322	4.3027	2.8144	2.7184	2.7184	2.1589	2.1589	4.6663	4.6663	3.4158	3.4158	5.3917	3.9035
C3	1.4034	2.5127		2.4148	3.6744	3.0609	1.3961	2.7893	4.8582	4.4120	2.4216	5.1612	1.0895	3.4029	3.9214	2.8449	2.1549	3.8786	5.7742	5.0981	3.4092	6.2252
C4	1.4034	2.5127	2.4148		3.0609	3.6744	2.7893	1.3961	4.4120	4.8582	2.4216	5.1612	3.4029	1.0895	2.8449	3.9214	3.8786	2.1549	5.0981	5.7742	3.4092	6.2252
C5	2.5127	1.4034	3.6744	3.0609		2.4148	4.8582	4.4120	1.3961	2.7893	5.1612	2.4216	3.9214	2.8449	1.0895	3.4029	5.7742	5.0981	2.1549	3.8786	6.2252	3.4092
C6	2.5127	1.4034	3.0609	3.6744	2.4148		4.4120	4.8582	2.7893	1.3961	5.1612	2.4216	2.8449	3.9214	3.4029	1.0895	5.0981	5.7742	3.8786	2.1549	6.2252	3.4092
C7	2.4322	3.7967	1.3961	2.7893	4.8582	4.4120		2.4148	6.1320	5.7845	1.3972	6.5267	2.1567	3.8786	4.8954	4.0833	1.0893	3.4039	6.9893	6.4415	2.1609	7.5996
C8	2.4322	3.7967	2.7893	1.3961	4.4120	4.8582	2.4148		5.7845	6.1320	1.3972	6.5267	3.8786	2.1567	4.0833	4.8954	3.4039	1.0893	6.4415	6.9893	2.1609	7.5996
C9	3.7967	2.4322	4.8582	4.4120	1.3961	2.7893	6.1320	5.7845		2.4148	6.5267	1.3972	4.8954	4.0833	2.1567	3.8786	6.9893	6.4415	1.0893	3.4039	7.5996	2.1609
C10	3.7967	2.4322	4.4120	4.8582	2.7893	1.3961	5.7845	6.1320	2.4148		6.5267	1.3972	4.0833	4.8954	3.8786	2.1567	6.4415	6.9893	3.4039	1.0893	7.5996	2.1609
C11	2.8144	4.3027	2.4216	2.4216	5.1612	5.1612	1.3972	1.3972	6.5267	6.5267		7.1171	3.4073	3.4073	4.9659	4.9659	2.1595	2.1595	7.2799	7.2799	1.0891	8.2062
C12	4.3027	2.8144	5.1612	5.1612	2.4216	2.4216	6.5267	6.5267	1.3972	1.3972	7.1171		4.9659	4.9659	3.4073	3.4073	7.2799	7.2799	2.1595	2.1595	8.2062	1.0891
H13	2.1589	2.7184	1.0895	3.4029	3.9214	2.8449	2.1567	3.8786	4.8954	4.0833	3.4073	4.9659		4.3040	4.3638	2.4912	2.4789	4.9679	5.8603	4.6246	4.3069	5.9661
H14	2.1589	2.7184	3.4029	1.0895	2.8449	3.9214	3.8786	2.1567	4.0833	4.8954	3.4073	4.9659	4.3040		2.4912	4.3638	4.9679	2.4789	4.6246	5.8603	4.3069	5.9661
H15	2.7184	2.1589	3.9214	2.8449	1.0895	3.4029	4.8954	4.0833	2.1567	3.8786	4.9659	3.4073	4.3638	2.4912		4.3040	5.8603	4.6246	2.4789	4.9679	5.9661	4.3069
H16	2.7184	2.1589	2.8449	3.9214	3.4029	1.0895	4.0833	4.8954	3.8786	2.1567	4.9659	3.4073	2.4912	4.3638	4.3040		4.6246	5.8603	4.9679	2.4789	5.9661	4.3069
H17	3.4158	4.6663	2.1549	3.8786	5.7742	5.0981	1.0893	3.4039	6.9893	6.4415	2.1595	7.2799	2.4789	4.9679	5.8603	4.6246		4.3068	7.8697	6.9898	2.4909	8.3265
H18	3.4158	4.6663	3.8786	2.1549	5.0981	5.7742	3.4039	1.0893	6.4415	6.9893	2.1595	7.2799	4.9679	2.4789	4.6246	5.8603	4.3068		6.9898	7.8697	2.4909	8.3265
H19	4.6663	3.4158	5.7742	5.0981	2.1549	3.8786	6.9893	6.4415	1.0893	3.4039	7.2799	2.1595	5.8603	4.6246	2.4789	4.9679	7.8697	6.9898		4.3068	8.3265	2.4909
H20	4.6663	3.4158	5.0981	5.7742	3.8786	2.1549	6.4415	6.9893	3.4039	1.0893	7.2799	2.1595	4.6246	5.8603	4.9679	2.4789	6.9898	7.8697	4.3068		8.3265	2.4909
H21	3.9035	5.3917	3.4092	3.4092	6.2252	6.2252	2.1609	2.1609	7.5996	7.5996	1.0891	8.2062	4.3069	4.3069	5.9661	5.9661	2.4909	2.4909	8.3265	8.3265		9.2952
H22	5.3917	3.9035	6.2252	6.2252	3.4092	3.4092	7.5996	7.5996	2.1609	2.1609	8.2062	1.0891	5.9661	5.9661	4.3069	4.3069	8.3265	8.3265	2.4909	2.4909	9.2952

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.642	C1	C2	C6	120.642
C1	C3	C7	120.641	C1	C3	H13	119.472
C1	C4	C8	120.641	C1	C4	H14	119.472
C2	C1	C3	120.642	C2	C1	C4	120.642
C2	C5	C9	120.641	C2	C5	H15	119.472
C2	C6	C10	120.641	C2	C6	H16	119.472
C3	C1	C4	118.715	C3	C7	C11	120.213
C3	C7	H17	119.721	C4	C8	C11	120.213
C4	C8	H18	119.721	C5	C2	C6	118.715
C5	C9	C12	120.213	C5	C9	H19	119.721
C6	C10	C12	120.213	C6	C10	H20	119.721
C7	C3	H13	119.873	C7	C11	C8	119.577
C7	C11	H21	120.212	C8	C4	H14	119.873
C8	C11	H21	120.212	C9	C5	H15	119.873
C9	C12	C10	119.577	C9	C12	H22	120.212
C10	C6	H16	119.873	C10	C12	H22	120.212
C11	C7	H17	120.063	C11	C8	H18	120.063
C12	C9	H19	120.063	C12	C10	H20	120.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)