CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-460.129442
Energy at 298.15K	-460.140457
Nuclear repulsion energy	599.810382

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3419	3078	0.00
2	A	3399	3061	0.00
3	A	3377	3041	0.00
4	A	1806	1626	0.00
5	A	1675	1508	0.00
6	A	1416	1275	0.00
7	A	1328	1196	0.00
8	A	1137	1024	0.00
9	A	1132	1019	0.00
10	A	1094	985	0.00
11	A	984	886	0.00
12	A	809	729	0.00
13	A	467	421	0.00
14	A	334	301	0.00
15	A	68	61	0.00
16	B₁	3417	3077	52.47
17	B₁	3395	3057	55.89
18	B₁	3376	3040	11.56
19	B₁	1793	1614	19.23
20	B₁	1645	1481	55.99
21	B₁	1321	1189	0.23
22	B₁	1153	1038	3.33
23	B₁	1135	1022	0.12
24	B₁	1116	1005	6.14
25	B₁	1071	964	3.04
26	B₁	983	885	0.13
27	B₁	680	612	6.47
28	B₁	461	415	0.27
29	B₂	3406	3067	81.57
30	B₂	3385	3048	7.01
31	B₂	1757	1582	5.96
32	B₂	1585	1427	13.66
33	B₂	1481	1334	2.90
34	B₂	1351	1217	0.25
35	B₂	1273	1146	0.11
36	B₂	1188	1070	8.54
37	B₂	1154	1039	0.30
38	B₂	1080	973	2.31
39	B₂	904	814	14.77
40	B₂	797	718	17.87
41	B₂	696	627	0.02
42	B₂	623	561	5.64
43	B₂	298	269	0.07
44	B₂	137	124	0.22
45	B₃	3403	3064	17.32
46	B₃	3382	3045	0.00
47	B₃	1775	1598	0.41
48	B₃	1614	1453	2.19
49	B₃	1494	1346	0.02
50	B₃	1365	1229	0.08
51	B₃	1276	1149	0.05
52	B₃	1195	1076	0.73
53	B₃	1154	1039	0.23
54	B₃	1060	954	3.91
55	B₃	856	771	159.32
56	B₃	799	719	74.49
57	B₃	683	615	0.03
58	B₃	556	501	14.19
59	B₃	403	363	0.52
60	B₃	105	95	1.59

Unscaled Zero Point Vibrational Energy (zpe) 43113.2 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 38819.1 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 HF/SDD

A	B	C
0.09586	0.01815	0.01592

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

Geometric Data calculated at HF/SDD

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	-0.431	1.123	1.464
C4	0.431	-1.123	1.464
C5	-0.431	-1.123	-1.464
C6	0.431	1.123	-1.464
C7	-0.431	1.124	2.858
C8	0.431	-1.124	2.858
C9	-0.431	-1.124	-2.858
C10	0.431	1.124	-2.858
C11	0.000	0.000	3.562
C12	0.000	0.000	-3.562
H13	-0.787	1.986	0.937
H14	0.787	-1.986	0.937
H15	-0.787	-1.986	-0.937
H16	0.787	1.986	-0.937
H17	-0.773	1.992	3.388
H18	0.773	-1.992	3.388
H19	-0.773	-1.992	-3.388
H20	0.773	1.992	-3.388
H21	0.000	0.000	4.634
H22	0.000	0.000	-4.634

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		1.4917	1.4009	1.4009	2.5160	2.5160	2.4311	2.4311	3.7995	3.7995	2.8160	4.3077	2.1448	2.1448	2.7192	2.7192	3.3978	3.3978	4.6532	4.6532	3.8883	5.3801
C2	1.4917		2.5160	2.5160	1.4009	1.4009	3.7995	3.7995	2.4311	2.4311	4.3077	2.8160	2.7192	2.7192	2.1448	2.1448	4.6532	4.6532	3.3978	3.3978	5.3801	3.8883
C3	1.4009	2.5160		2.4057	3.6901	3.0524	1.3937	2.7814	4.8710	4.4070	2.4183	5.1678	1.0723	3.3805	3.9440	2.8270	2.1385	3.8540	5.7758	5.0740	3.3907	6.2157
C4	1.4009	2.5160	2.4057		3.0524	3.6901	2.7814	1.3937	4.4070	4.8710	2.4183	5.1678	3.3805	1.0723	2.8270	3.9440	3.8540	2.1385	5.0740	5.7758	3.3907	6.2157
C5	2.5160	1.4009	3.6901	3.0524		2.4057	4.8710	4.4070	1.3937	2.7814	5.1678	2.4183	3.9440	2.8270	1.0723	3.3805	5.7758	5.0740	2.1385	3.8540	6.2157	3.3907
C6	2.5160	1.4009	3.0524	3.6901	2.4057		4.4070	4.8710	2.7814	1.3937	5.1678	2.4183	2.8270	3.9440	3.3805	1.0723	5.0740	5.7758	3.8540	2.1385	6.2157	3.3907
C7	2.4311	3.7995	1.3937	2.7814	4.8710	4.4070		2.4083	6.1418	5.7803	1.3949	6.5316	2.1354	3.8535	4.9191	4.0773	1.0726	3.3825	6.9882	6.4195	2.1461	7.5881
C8	2.4311	3.7995	2.7814	1.3937	4.4070	4.8710	2.4083		5.7803	6.1418	1.3949	6.5316	3.8535	2.1354	4.0773	4.9191	3.3825	1.0726	6.4195	6.9882	2.1461	7.5881
C9	3.7995	2.4311	4.8710	4.4070	1.3937	2.7814	6.1418	5.7803		2.4083	6.5316	1.3949	4.9191	4.0773	2.1354	3.8535	6.9882	6.4195	1.0726	3.3825	7.5881	2.1461
C10	3.7995	2.4311	4.4070	4.8710	2.7814	1.3937	5.7803	6.1418	2.4083		6.5316	1.3949	4.0773	4.9191	3.8535	2.1354	6.4195	6.9882	3.3825	1.0726	7.5881	2.1461
C11	2.8160	4.3077	2.4183	2.4183	5.1678	5.1678	1.3949	1.3949	6.5316	6.5316		7.1238	3.3847	3.3847	4.9800	4.9800	2.1437	2.1437	7.2708	7.2708	1.0723	8.1961
C12	4.3077	2.8160	5.1678	5.1678	2.4183	2.4183	6.5316	6.5316	1.3949	1.3949	7.1238		4.9800	4.9800	3.3847	3.3847	7.2708	7.2708	2.1437	2.1437	8.1961	1.0723
H13	2.1448	2.7192	1.0723	3.3805	3.9440	2.8270	2.1354	3.8535	4.9191	4.0773	3.3847	4.9800		4.2726	4.3917	2.4465	2.4513	4.9260	5.8759	4.5970	4.2704	5.9663
H14	2.1448	2.7192	3.3805	1.0723	2.8270	3.9440	3.8535	2.1354	4.0773	4.9191	3.3847	4.9800	4.2726		2.4465	4.3917	4.9260	2.4513	4.5970	5.8759	4.2704	5.9663
H15	2.7192	2.1448	3.9440	2.8270	1.0723	3.3805	4.9191	4.0773	2.1354	3.8535	4.9800	3.3847	4.3917	2.4465		4.2726	5.8759	4.5970	2.4513	4.9260	5.9663	4.2704
H16	2.7192	2.1448	2.8270	3.9440	3.3805	1.0723	4.0773	4.9191	3.8535	2.1354	4.9800	3.3847	2.4465	4.3917	4.2726		4.5970	5.8759	4.9260	2.4513	5.9663	4.2704
H17	3.3978	4.6532	2.1385	3.8540	5.7758	5.0740	1.0726	3.3825	6.9882	6.4195	2.1437	7.2708	2.4513	4.9260	5.8759	4.5970		4.2732	7.8602	6.9497	2.4735	8.3017
H18	3.3978	4.6532	3.8540	2.1385	5.0740	5.7758	3.3825	1.0726	6.4195	6.9882	2.1437	7.2708	4.9260	2.4513	4.5970	5.8759	4.2732		6.9497	7.8602	2.4735	8.3017
H19	4.6532	3.3978	5.7758	5.0740	2.1385	3.8540	6.9882	6.4195	1.0726	3.3825	7.2708	2.1437	5.8759	4.5970	2.4513	4.9260	7.8602	6.9497		4.2732	8.3017	2.4735
H20	4.6532	3.3978	5.0740	5.7758	3.8540	2.1385	6.4195	6.9882	3.3825	1.0726	7.2708	2.1437	4.5970	5.8759	4.9260	2.4513	6.9497	7.8602	4.2732		8.3017	2.4735
H21	3.8883	5.3801	3.3907	3.3907	6.2157	6.2157	2.1461	2.1461	7.5881	7.5881	1.0723	8.1961	4.2704	4.2704	5.9663	5.9663	2.4735	2.4735	8.3017	8.3017		9.2684
H22	5.3801	3.8883	6.2157	6.2157	3.3907	3.3907	7.5881	7.5881	2.1461	2.1461	8.1961	1.0723	5.9663	5.9663	4.2704	4.2704	8.3017	8.3017	2.4735	2.4735	9.2684

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.839	C1	C2	C6	120.839
C1	C3	C7	120.892	C1	C3	H13	119.683
C1	C4	C8	120.892	C1	C4	H14	119.683
C2	C1	C3	120.839	C2	C1	C4	120.839
C2	C5	C9	120.892	C2	C5	H15	119.683
C2	C6	C10	120.892	C2	C6	H16	119.683
C3	C1	C4	118.322	C3	C7	C11	120.264
C3	C7	H17	119.672	C4	C8	C11	120.264
C4	C8	H18	119.672	C5	C2	C6	118.322
C5	C9	C12	120.264	C5	C9	H19	119.672
C6	C10	C12	120.264	C6	C10	H20	119.672
C7	C3	H13	119.411	C7	C11	C8	119.365
C7	C11	H21	120.317	C8	C4	H14	119.411
C8	C11	H21	120.317	C9	C5	H15	119.411
C9	C12	C10	119.365	C9	C12	H22	120.317
C10	C6	H16	119.411	C10	C12	H22	120.317
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
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.304
2	C	0.304
3	C	-0.357
4	C	-0.357
5	C	-0.357
6	C	-0.357
7	C	-0.222
8	C	-0.222
9	C	-0.222
10	C	-0.222
11	C	-0.232
12	C	-0.232
13	H	0.224
14	H	0.224
15	H	0.224
16	H	0.224
17	H	0.211
18	H	0.211
19	H	0.211
20	H	0.211
21	H	0.217
22	H	0.217

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-77.964	0.000	0.000
y	0.000	-64.421	0.000
z	0.000	0.000	-62.598

Traceless
	x	y	z
x	-14.454	0.000	0.000
y	0.000	5.860	0.000
z	0.000	0.000	8.594

Polar
3z²-r²	17.188
x²-y²	-13.542
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.777	0.000	0.000
y	0.000	17.036	0.000
z	0.000	0.000	25.208

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)