CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-71.701179
Energy at 298.15K	-71.711933
Nuclear repulsion energy	297.372573

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	3048	0.00
2	A	3359	3035	0.00
3	A	3339	3016	0.00
4	A	1782	1610	0.00
5	A	1655	1495	0.00
6	A	1387	1253	0.00
7	A	1286	1162	0.00
8	A	1111	1003	0.00
9	A	1105	998	0.00
10	A	1070	967	0.00
11	A	957	864	0.00
12	A	792	715	0.00
13	A	454	410	0.00
14	A	324	293	0.00
15	A	62	56	0.00
16	B₁	3372	3046	48.34
17	B₁	3356	3032	58.11
18	B₁	3338	3016	7.38
19	B₁	1769	1598	19.71
20	B₁	1629	1471	40.47
21	B₁	1281	1158	0.10
22	B₁	1131	1022	1.06
23	B₁	1102	995	0.05
24	B₁	1083	979	6.31
25	B₁	1059	956	1.65
26	B₁	955	863	0.10
27	B₁	656	592	7.71
28	B₁	448	405	0.32
29	B₂	3367	3041	77.59
30	B₂	3348	3025	10.01
31	B₂	1735	1567	5.28
32	B₂	1565	1413	10.10
33	B₂	1443	1303	2.26
34	B₂	1299	1174	0.02
35	B₂	1168	1055	2.01
36	B₂	1161	1049	3.08
37	B₂	1119	1011	0.07
38	B₂	1042	942	1.66
39	B₂	864	781	17.24
40	B₂	768	694	12.68
41	B₂	672	607	0.05
42	B₂	599	541	4.27
43	B₂	293	265	0.07
44	B₂	128	116	0.20
45	B₃	3364	3039	18.91
46	B₃	3345	3022	0.15
47	B₃	1752	1583	0.38
48	B₃	1594	1440	2.15
49	B₃	1458	1317	0.02
50	B₃	1310	1184	0.09
51	B₃	1192	1077	0.39
52	B₃	1153	1042	0.10
53	B₃	1120	1012	0.08
54	B₃	1026	927	3.56
55	B₃	825	745	145.58
56	B₃	767	693	33.22
57	B₃	661	597	0.00
58	B₃	544	492	9.63
59	B₃	383	346	0.20
60	B₃	101	92	1.18

Unscaled Zero Point Vibrational Energy (zpe) 42200.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 38123.8 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 HF/CEP-121G*

A	B	C
0.09591	0.01806	0.01597

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

Geometric Data calculated at HF/CEP-121G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.749
C2	0.000	0.000	-0.749
C3	-0.469	1.107	1.466
C4	0.469	-1.107	1.466
C5	-0.469	-1.107	-1.466
C6	0.469	1.107	-1.466
C7	-0.469	1.108	2.859
C8	0.469	-1.108	2.859
C9	-0.469	-1.108	-2.859
C10	0.469	1.108	-2.859
C11	0.000	0.000	3.562
C12	0.000	0.000	-3.562
H13	-0.853	1.962	0.935
H14	0.853	-1.962	0.935
H15	-0.853	-1.962	-0.935
H16	0.853	1.962	-0.935
H17	-0.841	1.968	3.391
H18	0.841	-1.968	3.391
H19	-0.841	-1.968	-3.391
H20	0.841	1.968	-3.391
H21	0.000	0.000	4.639
H22	0.000	0.000	-4.639

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		1.4989	1.3996	1.3996	2.5205	2.5205	2.4286	2.4286	3.8037	3.8037	2.8124	4.3113	2.1471	2.1471	2.7228	2.7228	3.3997	3.3997	4.6609	4.6609	3.8896	5.3884
C2	1.4989		2.5205	2.5205	1.3996	1.3996	3.8037	3.8037	2.4286	2.4286	4.3113	2.8124	2.7228	2.7228	2.1471	2.1471	4.6609	4.6609	3.3997	3.3997	5.3884	3.8896
C3	1.3996	2.5205		2.4045	3.6741	3.0779	1.3931	2.7797	4.8591	4.4254	2.4163	5.1695	1.0768	3.3832	3.9155	2.8708	2.1415	3.8570	5.7606	5.1037	3.3932	6.2221
C4	1.3996	2.5205	2.4045		3.0779	3.6741	2.7797	1.3931	4.4254	4.8591	2.4163	5.1695	3.3832	1.0768	2.8708	3.9155	3.8570	2.1415	5.1037	5.7606	3.3932	6.2221
C5	2.5205	1.3996	3.6741	3.0779		2.4045	4.8591	4.4254	1.3931	2.7797	5.1695	2.4163	3.9155	2.8708	1.0768	3.3832	5.7606	5.1037	2.1415	3.8570	6.2221	3.3932
C6	2.5205	1.3996	3.0779	3.6741	2.4045		4.4254	4.8591	2.7797	1.3931	5.1695	2.4163	2.8708	3.9155	3.3832	1.0768	5.1037	5.7606	3.8570	2.1415	6.2221	3.3932
C7	2.4286	3.8037	1.3931	2.7797	4.8591	4.4254		2.4064	6.1323	5.7945	1.3934	6.5326	2.1394	3.8564	4.8955	4.1076	1.0773	3.3851	6.9758	6.4437	2.1485	7.5939
C8	2.4286	3.8037	2.7797	1.3931	4.4254	4.8591	2.4064		5.7945	6.1323	1.3934	6.5326	3.8564	2.1394	4.1076	4.8955	3.3851	1.0773	6.4437	6.9758	2.1485	7.5939
C9	3.8037	2.4286	4.8591	4.4254	1.3931	2.7797	6.1323	5.7945		2.4064	6.5326	1.3934	4.8955	4.1076	2.1394	3.8564	6.9758	6.4437	1.0773	3.3851	7.5939	2.1485
C10	3.8037	2.4286	4.4254	4.8591	2.7797	1.3931	5.7945	6.1323	2.4064		6.5326	1.3934	4.1076	4.8955	3.8564	2.1394	6.4437	6.9758	3.3851	1.0773	7.5939	2.1485
C11	2.8124	4.3113	2.4163	2.4163	5.1695	5.1695	1.3934	1.3934	6.5326	6.5326		7.1237	3.3874	3.3874	4.9799	4.9799	2.1466	2.1466	7.2749	7.2749	1.0772	8.2008
C12	4.3113	2.8124	5.1695	5.1695	2.4163	2.4163	6.5326	6.5326	1.3934	1.3934	7.1237		4.9799	4.9799	3.3874	3.3874	7.2749	7.2749	2.1466	2.1466	8.2008	1.0772
H13	2.1471	2.7228	1.0768	3.3832	3.9155	2.8708	2.1394	3.8564	4.8955	4.1076	3.3874	4.9799		4.2782	4.3465	2.5313	2.4560	4.9337	5.8444	4.6463	4.2771	5.9705
H14	2.1471	2.7228	3.3832	1.0768	2.8708	3.9155	3.8564	2.1394	4.1076	4.8955	3.3874	4.9799	4.2782		2.5313	4.3465	4.9337	2.4560	4.6463	5.8444	4.2771	5.9705
H15	2.7228	2.1471	3.9155	2.8708	1.0768	3.3832	4.8955	4.1076	2.1394	3.8564	4.9799	3.3874	4.3465	2.5313		4.2782	5.8444	4.6463	2.4560	4.9337	5.9705	4.2771
H16	2.7228	2.1471	2.8708	3.9155	3.3832	1.0768	4.1076	4.8955	3.8564	2.1394	4.9799	3.3874	2.5313	4.3465	4.2782		4.6463	5.8444	4.9337	2.4560	5.9705	4.2771
H17	3.3997	4.6609	2.1415	3.8570	5.7606	5.1037	1.0773	3.3851	6.9758	6.4437	2.1466	7.2749	2.4560	4.9337	5.8444	4.6463		4.2797	7.8413	6.9880	2.4771	8.3104
H18	3.3997	4.6609	3.8570	2.1415	5.1037	5.7606	3.3851	1.0773	6.4437	6.9758	2.1466	7.2749	4.9337	2.4560	4.6463	5.8444	4.2797		6.9880	7.8413	2.4771	8.3104
H19	4.6609	3.3997	5.7606	5.1037	2.1415	3.8570	6.9758	6.4437	1.0773	3.3851	7.2749	2.1466	5.8444	4.6463	2.4560	4.9337	7.8413	6.9880		4.2797	8.3104	2.4771
H20	4.6609	3.3997	5.1037	5.7606	3.8570	2.1415	6.4437	6.9758	3.3851	1.0773	7.2749	2.1466	4.6463	5.8444	4.9337	2.4560	6.9880	7.8413	4.2797		8.3104	2.4771
H21	3.8896	5.3884	3.3932	3.3932	6.2221	6.2221	2.1485	2.1485	7.5939	7.5939	1.0772	8.2008	4.2771	4.2771	5.9705	5.9705	2.4771	2.4771	8.3104	8.3104		9.2780
H22	5.3884	3.8896	6.2221	6.2221	3.3932	3.3932	7.5939	7.5939	2.1485	2.1485	8.2008	1.0772	5.9705	5.9705	4.2771	4.2771	8.3104	8.3104	2.4771	2.4771	9.2780

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.792	C1	C2	C6	120.792
C1	C3	C7	120.830	C1	C3	H13	119.670
C1	C4	C8	120.830	C1	C4	H14	119.670
C2	C1	C3	120.792	C2	C1	C4	120.792
C2	C5	C9	120.830	C2	C5	H15	119.670
C2	C6	C10	120.830	C2	C6	H16	119.670
C3	C1	C4	118.417	C3	C7	C11	120.254
C3	C7	H17	119.644	C4	C8	C11	120.254
C4	C8	H18	119.644	C5	C2	C6	118.417
C5	C9	C12	120.254	C5	C9	H19	119.644
C6	C10	C12	120.254	C6	C10	H20	119.644
C7	C3	H13	119.488	C7	C11	C8	119.417
C7	C11	H21	120.292	C8	C4	H14	119.488
C8	C11	H21	120.292	C9	C5	H15	119.488
C9	C12	C10	119.417	C9	C12	H22	120.292
C10	C6	H16	119.488	C10	C12	H22	120.292
C11	C7	H17	120.101	C11	C8	H18	120.101
C12	C9	H19	120.101	C12	C10	H20	120.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.206
2	C	0.206
3	C	-0.385
4	C	-0.385
5	C	-0.385
6	C	-0.385
7	C	-0.212
8	C	-0.212
9	C	-0.212
10	C	-0.212
11	C	-0.267
12	C	-0.267
13	H	0.273
14	H	0.273
15	H	0.273
16	H	0.273
17	H	0.237
18	H	0.237
19	H	0.237
20	H	0.237
21	H	0.235
22	H	0.235

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	-76.126	0.000	0.000
y	0.000	-63.848	0.000
z	0.000	0.000	-61.526

Traceless
	x	y	z
x	-13.439	0.000	0.000
y	0.000	4.979	0.000
z	0.000	0.000	8.461

Polar
3z²-r²	16.921
x²-y²	-12.279
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	10.558	0.000	0.000
y	0.000	18.038	0.000
z	0.000	0.000	26.722

<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/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)