CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-463.148338
Energy at 298.15K	-463.158340
HF Energy	-463.148338
Nuclear repulsion energy	599.311022

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3100	0.00
2	A	3131	3087	0.00
3	A	3112	3069	0.00
4	A	1603	1581	0.00
5	A	1508	1487	0.00
6	A	1284	1266	0.00
7	A	1192	1175	0.00
8	A	1036	1021	0.00
9	A	1004	990	0.00
10	A	957	943	0.00
11	A	835	823	0.00
12	A	746	735	0.00
13	A	408	403	0.00
14	A	312	308	0.00
15	A	62	61	0.00
16	B₁	3142	3098	40.59
17	B₁	3127	3084	34.98
18	B₁	3111	3068	7.15
19	B₁	1609	1587	12.98
20	B₁	1488	1467	26.50
21	B₁	1182	1165	0.35
22	B₁	1047	1033	2.13
23	B₁	1011	997	6.78
24	B₁	997	983	0.58
25	B₁	955	942	0.85
26	B₁	834	822	0.51
27	B₁	615	606	7.52
28	B₁	401	396	0.45
29	B₂	3137	3093	60.78
30	B₂	3120	3077	8.13
31	B₂	1573	1551	3.99
32	B₂	1435	1415	6.65
33	B₂	1347	1329	0.31
34	B₂	1291	1273	2.38
35	B₂	1164	1147	0.03
36	B₂	1084	1069	7.20
37	B₂	972	958	0.12
38	B₂	916	903	1.42
39	B₂	777	766	5.43
40	B₂	695	686	9.03
41	B₂	630	621	0.05
42	B₂	543	536	2.62
43	B₂	261	257	0.01
44	B₂	122	121	0.09
45	B₃	3134	3090	10.54
46	B₃	3118	3074	0.08
47	B₃	1587	1565	0.18
48	B₃	1462	1441	1.13
49	B₃	1333	1314	0.09
50	B₃	1326	1308	0.01
51	B₃	1162	1146	0.00
52	B₃	1087	1072	0.76
53	B₃	972	958	0.11
54	B₃	897	885	2.56
55	B₃	735	725	53.64
56	B₃	698	688	63.99
57	B₃	618	609	0.00
58	B₃	489	482	7.10
59	B₃	362	357	0.41
60	B₃	86	84	0.74

Unscaled Zero Point Vibrational Energy (zpe) 38992.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 38446.8 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 B97D3/cc-pVTZ

A	B	C
0.09543	0.01825	0.01589

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.740
C2	0.000	0.000	-0.740
C3	-0.400	1.137	1.462
C4	0.400	-1.137	1.462
C5	-0.400	-1.137	-1.462
C6	0.400	1.137	-1.462
C7	-0.400	1.137	2.855
C8	0.400	-1.137	2.855
C9	-0.400	-1.137	-2.855
C10	0.400	1.137	-2.855
C11	0.000	0.000	3.558
C12	0.000	0.000	-3.558
H13	-0.738	2.017	0.923
H14	0.738	-2.017	0.923
H15	-0.738	-2.017	-0.923
H16	0.738	2.017	-0.923
H17	-0.723	2.024	3.393
H18	0.723	-2.024	3.393
H19	-0.723	-2.024	-3.393
H20	0.723	2.024	-3.393
H21	0.000	0.000	4.644
H22	0.000	0.000	-4.644

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		1.4801	1.4046	1.4046	2.5101	2.5101	2.4342	2.4342	3.7917	3.7917	2.8183	4.2984	2.1555	2.1555	2.7164	2.7164	3.4142	3.4142	4.6583	4.6583	3.9044	5.3845
C2	1.4801		2.5101	2.5101	1.4046	1.4046	3.7917	3.7917	2.4342	2.4342	4.2984	2.8183	2.7164	2.7164	2.1555	2.1555	4.6583	4.6583	3.4142	3.4142	5.3845	3.9044
C3	1.4046	2.5101		2.4100	3.7036	3.0309	1.3931	2.7840	4.8790	4.3902	2.4182	5.1628	1.0859	3.3956	3.9685	2.7851	2.1495	3.8704	5.8020	5.0610	3.4031	6.2240
C4	1.4046	2.5101	2.4100		3.0309	3.7036	2.7840	1.3931	4.3902	4.8790	2.4182	5.1628	3.3956	1.0859	2.7851	3.9685	3.8704	2.1495	5.0610	5.8020	3.4031	6.2240
C5	2.5101	1.4046	3.7036	3.0309		2.4100	4.8790	4.3902	1.3931	2.7840	5.1628	2.4182	3.9685	2.7851	1.0859	3.3956	5.8020	5.0610	2.1495	3.8704	6.2240	3.4031
C6	2.5101	1.4046	3.0309	3.7036	2.4100		4.3902	4.8790	2.7840	1.3931	5.1628	2.4182	2.7851	3.9685	3.3956	1.0859	5.0610	5.8020	3.8704	2.1495	6.2240	3.4031
C7	2.4342	3.7917	1.3931	2.7840	4.8790	4.3902		2.4107	6.1460	5.7656	1.3956	6.5256	2.1494	3.8697	4.9332	4.0426	1.0865	3.3975	7.0094	6.4095	2.1576	7.5956
C8	2.4342	3.7917	2.7840	1.3931	4.3902	4.8790	2.4107		5.7656	6.1460	1.3956	6.5256	3.8697	2.1494	4.0426	4.9332	3.3975	1.0865	6.4095	7.0094	2.1576	7.5956
C9	3.7917	2.4342	4.8790	4.3902	1.3931	2.7840	6.1460	5.7656		2.4107	6.5256	1.3956	4.9332	4.0426	2.1494	3.8697	7.0094	6.4095	1.0865	3.3975	7.5956	2.1576
C10	3.7917	2.4342	4.3902	4.8790	2.7840	1.3931	5.7656	6.1460	2.4107		6.5256	1.3956	4.0426	4.9332	3.8697	2.1494	6.4095	7.0094	3.3975	1.0865	7.5956	2.1576
C11	2.8183	4.2984	2.4182	2.4182	5.1628	5.1628	1.3956	1.3956	6.5256	6.5256		7.1167	3.3995	3.3995	4.9696	4.9696	2.1557	2.1557	7.2758	7.2758	1.0861	8.2028
C12	4.2984	2.8183	5.1628	5.1628	2.4182	2.4182	6.5256	6.5256	1.3956	1.3956	7.1167		4.9696	4.9696	3.3995	3.3995	7.2758	7.2758	2.1557	2.1557	8.2028	1.0861
H13	2.1555	2.7164	1.0859	3.3956	3.9685	2.7851	2.1494	3.8697	4.9332	4.0426	3.3995	4.9696		4.2954	4.4365	2.3634	2.4697	4.9561	5.9127	4.5563	4.2966	5.9675
H14	2.1555	2.7164	3.3956	1.0859	2.7851	3.9685	3.8697	2.1494	4.0426	4.9332	3.3995	4.9696	4.2954		2.3634	4.4365	4.9561	2.4697	4.5563	5.9127	4.2966	5.9675
H15	2.7164	2.1555	3.9685	2.7851	1.0859	3.3956	4.9332	4.0426	2.1494	3.8697	4.9696	3.3995	4.4365	2.3634		4.2954	5.9127	4.5563	2.4697	4.9561	5.9675	4.2966
H16	2.7164	2.1555	2.7851	3.9685	3.3956	1.0859	4.0426	4.9332	3.8697	2.1494	4.9696	3.3995	2.3634	4.4365	4.2954		4.5563	5.9127	4.9561	2.4697	5.9675	4.2966
H17	3.4142	4.6583	2.1495	3.8704	5.8020	5.0610	1.0865	3.3975	7.0094	6.4095	2.1557	7.2758	2.4697	4.9561	5.9127	4.5563		4.2986	7.9015	6.9378	2.4872	8.3197
H18	3.4142	4.6583	3.8704	2.1495	5.0610	5.8020	3.3975	1.0865	6.4095	7.0094	2.1557	7.2758	4.9561	2.4697	4.5563	5.9127	4.2986		6.9378	7.9015	2.4872	8.3197
H19	4.6583	3.4142	5.8020	5.0610	2.1495	3.8704	7.0094	6.4095	1.0865	3.3975	7.2758	2.1557	5.9127	4.5563	2.4697	4.9561	7.9015	6.9378		4.2986	8.3197	2.4872
H20	4.6583	3.4142	5.0610	5.8020	3.8704	2.1495	6.4095	7.0094	3.3975	1.0865	7.2758	2.1557	4.5563	5.9127	4.9561	2.4697	6.9378	7.9015	4.2986		8.3197	2.4872
H21	3.9044	5.3845	3.4031	3.4031	6.2240	6.2240	2.1576	2.1576	7.5956	7.5956	1.0861	8.2028	4.2966	4.2966	5.9675	5.9675	2.4872	2.4872	8.3197	8.3197		9.2889
H22	5.3845	3.9044	6.2240	6.2240	3.4031	3.4031	7.5956	7.5956	2.1576	2.1576	8.2028	1.0861	5.9675	5.9675	4.2966	4.2966	8.3197	8.3197	2.4872	2.4872	9.2889

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.925	C1	C2	C6	120.925
C1	C3	C7	120.942	C1	C3	H13	119.195
C1	C4	C8	120.942	C1	C4	H14	119.195
C2	C1	C3	120.925	C2	C1	C4	120.925
C2	C5	C9	120.942	C2	C5	H15	119.195
C2	C6	C10	120.942	C2	C6	H16	119.195
C3	C1	C4	118.149	C3	C7	C11	120.217
C3	C7	H17	119.809	C4	C8	C11	120.217
C4	C8	H18	119.809	C5	C2	C6	118.149
C5	C9	C12	120.217	C5	C9	H19	119.809
C6	C10	C12	120.217	C6	C10	H20	119.809
C7	C3	H13	119.847	C7	C11	C8	119.533
C7	C11	H21	120.233	C8	C4	H14	119.847
C8	C11	H21	120.233	C9	C5	H15	119.847
C9	C12	C10	119.533	C9	C12	H22	120.233
C10	C6	H16	119.847	C10	C12	H22	120.233
C11	C7	H17	119.975	C11	C8	H18	119.975
C12	C9	H19	119.975	C12	C10	H20	119.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.049
2	C	0.049
3	C	-0.108
4	C	-0.108
5	C	-0.108
6	C	-0.108
7	C	-0.097
8	C	-0.097
9	C	-0.097
10	C	-0.097
11	C	-0.105
12	C	-0.105
13	H	0.092
14	H	0.092
15	H	0.092
16	H	0.092
17	H	0.094
18	H	0.094
19	H	0.094
20	H	0.094
21	H	0.095
22	H	0.095

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	-74.365	0.000	0.000
y	0.000	-63.972	0.000
z	0.000	0.000	-62.619

Traceless
	x	y	z
x	-11.070	0.000	0.000
y	0.000	4.520	0.000
z	0.000	0.000	6.550

Polar
3z²-r²	13.099
x²-y²	-10.393
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	10.740	0.000	0.000
y	0.000	19.832	0.000
z	0.000	0.000	31.311

<r²> (average value of r²) Å²

<r²>	646.494
(<r²>)^1/2	25.426

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)