CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-463.100937
Energy at 298.15K	-463.110819
Nuclear repulsion energy	594.586423

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3102	0.00
2	A	3113	3089	0.00
3	A	3094	3070	0.00
4	A	1591	1579	0.00
5	A	1500	1488	0.00
6	A	1266	1256	0.00
7	A	1186	1177	0.00
8	A	1027	1020	0.00
9	A	988	981	0.00
10	A	935	928	0.00
11	A	832	826	0.00
12	A	734	729	0.00
13	A	409	406	0.00
14	A	307	305	0.00
15	A	70	69	0.00
16	B₁	3124	3100	42.44
17	B₁	3110	3086	38.14
18	B₁	3093	3070	8.29
19	B₁	1597	1585	11.56
20	B₁	1482	1470	22.34
21	B₁	1177	1168	0.52
22	B₁	1039	1031	1.58
23	B₁	995	987	5.37
24	B₁	982	975	0.01
25	B₁	933	925	0.99
26	B₁	830	824	0.77
27	B₁	607	602	7.98
28	B₁	402	399	0.35
29	B₂	3119	3095	61.84
30	B₂	3102	3078	11.59
31	B₂	1563	1551	3.60
32	B₂	1427	1416	5.05
33	B₂	1337	1327	0.41
34	B₂	1280	1270	3.04
35	B₂	1161	1152	0.06
36	B₂	1076	1068	5.31
37	B₂	958	951	0.04
38	B₂	903	896	0.75
39	B₂	769	764	4.34
40	B₂	692	687	4.83
41	B₂	623	619	0.03
42	B₂	543	538	1.23
43	B₂	262	260	0.01
44	B₂	127	126	0.04
45	B₃	3115	3091	10.88
46	B₃	3099	3076	0.09
47	B₃	1576	1564	0.10
48	B₃	1455	1443	0.79
49	B₃	1323	1312	0.05
50	B₃	1315	1305	0.04
51	B₃	1160	1151	0.00
52	B₃	1081	1073	0.35
53	B₃	958	951	0.18
54	B₃	887	880	2.28
55	B₃	731	725	60.25
56	B₃	692	687	23.58
57	B₃	611	607	0.00
58	B₃	484	481	3.58
59	B₃	363	360	0.09
60	B₃	93	92	0.46

Unscaled Zero Point Vibrational Energy (zpe) 38716.8 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 38418.6 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 BLYP/6-31G**

A	B	C
0.09404	0.01796	0.01560

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

Geometric Data calculated at BLYP/6-31G**

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.747
C2	0.000	0.000	-0.747
C3	-0.388	1.150	1.476
C4	0.388	-1.150	1.476
C5	-0.388	-1.150	-1.476
C6	0.388	1.150	-1.476
C7	-0.387	1.151	2.880
C8	0.387	-1.151	2.880
C9	-0.387	-1.151	-2.880
C10	0.387	1.151	-2.880
C11	0.000	0.000	3.589
C12	0.000	0.000	-3.589
H13	-0.719	2.041	0.936
H14	0.719	-2.041	0.936
H15	-0.719	-2.041	-0.936
H16	0.719	2.041	-0.936
H17	-0.700	2.048	3.420
H18	0.700	-2.048	3.420
H19	-0.700	-2.048	-3.420
H20	0.700	2.048	-3.420
H21	0.000	0.000	4.682
H22	0.000	0.000	-4.682

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		1.4931	1.4164	1.4164	2.5327	2.5327	2.4546	2.4546	3.8242	3.8242	2.8423	4.3353	2.1721	2.1721	2.7412	2.7412	3.4401	3.4401	4.6956	4.6956	3.9353	5.4284
C2	1.4931		2.5327	2.5327	1.4164	1.4164	3.8242	3.8242	2.4546	2.4546	4.3353	2.8423	2.7412	2.7412	2.1721	2.1721	4.6956	4.6956	3.4401	3.4401	5.4284	3.9353
C3	1.4164	2.5327		2.4280	3.7429	3.0530	1.4036	2.8045	4.9264	4.4246	2.4365	5.2085	1.0928	3.4207	4.0141	2.8000	2.1641	3.8979	5.8570	5.0958	3.4278	6.2766
C4	1.4164	2.5327	2.4280		3.0530	3.7429	2.8045	1.4036	4.4246	4.9264	2.4365	5.2085	3.4207	1.0928	2.8000	4.0141	3.8979	2.1641	5.0958	5.8570	3.4278	6.2766
C5	2.5327	1.4164	3.7429	3.0530		2.4280	4.9264	4.4246	1.4036	2.8045	5.2085	2.4365	4.0141	2.8000	1.0928	3.4207	5.8570	5.0958	2.1641	3.8979	6.2766	3.4278
C6	2.5327	1.4164	3.0530	3.7429	2.4280		4.4246	4.9264	2.8045	1.4036	5.2085	2.4365	2.8000	4.0141	3.4207	1.0928	5.0958	5.8570	3.8979	2.1641	6.2766	3.4278
C7	2.4546	3.8242	1.4036	2.8045	4.9264	4.4246		2.4281	6.2023	5.8116	1.4059	6.5816	2.1633	3.8970	4.9858	4.0719	1.0934	3.4214	7.0727	6.4561	2.1728	7.6585
C8	2.4546	3.8242	2.8045	1.4036	4.4246	4.9264	2.4281		5.8116	6.2023	1.4059	6.5816	3.8970	2.1633	4.0719	4.9858	3.4214	1.0934	6.4561	7.0727	2.1728	7.6585
C9	3.8242	2.4546	4.9264	4.4246	1.4036	2.8045	6.2023	5.8116		2.4281	6.5816	1.4059	4.9858	4.0719	2.1633	3.8970	7.0727	6.4561	1.0934	3.4214	7.6585	2.1728
C10	3.8242	2.4546	4.4246	4.9264	2.8045	1.4036	5.8116	6.2023	2.4281		6.5816	1.4059	4.0719	4.9858	3.8970	2.1633	6.4561	7.0727	3.4214	1.0934	7.6585	2.1728
C11	2.8423	4.3353	2.4365	2.4365	5.2085	5.2085	1.4059	1.4059	6.5816	6.5816		7.1776	3.4231	3.4231	5.0159	5.0159	2.1710	2.1710	7.3358	7.3358	1.0931	8.2706
C12	4.3353	2.8423	5.2085	5.2085	2.4365	2.4365	6.5816	6.5816	1.4059	1.4059	7.1776		5.0159	5.0159	3.4231	3.4231	7.3358	7.3358	2.1710	2.1710	8.2706	1.0931
H13	2.1721	2.7412	1.0928	3.4207	4.0141	2.8000	2.1633	3.8970	4.9858	4.0719	3.4231	5.0159		4.3277	4.4908	2.3612	2.4842	4.9904	5.9752	4.5819	4.3256	6.0205
H14	2.1721	2.7412	3.4207	1.0928	2.8000	4.0141	3.8970	2.1633	4.0719	4.9858	3.4231	5.0159	4.3277		2.3612	4.4908	4.9904	2.4842	4.5819	5.9752	4.3256	6.0205
H15	2.7412	2.1721	4.0141	2.8000	1.0928	3.4207	4.9858	4.0719	2.1633	3.8970	5.0159	3.4231	4.4908	2.3612		4.3277	5.9752	4.5819	2.4842	4.9904	6.0205	4.3256
H16	2.7412	2.1721	2.8000	4.0141	3.4207	1.0928	4.0719	4.9858	3.8970	2.1633	5.0159	3.4231	2.3612	4.4908	4.3277		4.5819	5.9752	4.9904	2.4842	6.0205	4.3256
H17	3.4401	4.6956	2.1641	3.8979	5.8570	5.0958	1.0934	3.4214	7.0727	6.4561	2.1710	7.3358	2.4842	4.9904	5.9752	4.5819		4.3288	7.9736	6.9825	2.5052	8.3864
H18	3.4401	4.6956	3.8979	2.1641	5.0958	5.8570	3.4214	1.0934	6.4561	7.0727	2.1710	7.3358	4.9904	2.4842	4.5819	5.9752	4.3288		6.9825	7.9736	2.5052	8.3864
H19	4.6956	3.4401	5.8570	5.0958	2.1641	3.8979	7.0727	6.4561	1.0934	3.4214	7.3358	2.1710	5.9752	4.5819	2.4842	4.9904	7.9736	6.9825		4.3288	8.3864	2.5052
H20	4.6956	3.4401	5.0958	5.8570	3.8979	2.1641	6.4561	7.0727	3.4214	1.0934	7.3358	2.1710	4.5819	5.9752	4.9904	2.4842	6.9825	7.9736	4.3288		8.3864	2.5052
H21	3.9353	5.4284	3.4278	3.4278	6.2766	6.2766	2.1728	2.1728	7.6585	7.6585	1.0931	8.2706	4.3256	4.3256	6.0205	6.0205	2.5052	2.5052	8.3864	8.3864		9.3637
H22	5.4284	3.9353	6.2766	6.2766	3.4278	3.4278	7.6585	7.6585	2.1728	2.1728	8.2706	1.0931	6.0205	6.0205	4.3256	4.3256	8.3864	8.3864	2.5052	2.5052	9.3637

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.009	C1	C2	C6	121.009
C1	C3	C7	121.011	C1	C3	H13	119.358
C1	C4	C8	121.011	C1	C4	H14	119.358
C2	C1	C3	121.009	C2	C1	C4	121.009
C2	C5	C9	121.011	C2	C5	H15	119.358
C2	C6	C10	121.011	C2	C6	H16	119.358
C3	C1	C4	117.981	C3	C7	C11	120.282
C3	C7	H17	119.634	C4	C8	C11	120.282
C4	C8	H18	119.634	C5	C2	C6	117.981
C5	C9	C12	120.282	C5	C9	H19	119.634
C6	C10	C12	120.282	C6	C10	H20	119.634
C7	C3	H13	119.610	C7	C11	C8	119.433
C7	C11	H21	120.283	C8	C4	H14	119.610
C8	C11	H21	120.283	C9	C5	H15	119.610
C9	C12	C10	119.433	C9	C12	H22	120.283
C10	C6	H16	119.610	C10	C12	H22	120.283
C11	C7	H17	120.082	C11	C8	H18	120.082
C12	C9	H19	120.082	C12	C10	H20	120.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	0.084
3	C	-0.097
4	C	-0.097
5	C	-0.097
6	C	-0.097
7	C	-0.063
8	C	-0.063
9	C	-0.063
10	C	-0.063
11	C	-0.055
12	C	-0.055
13	H	0.059
14	H	0.059
15	H	0.059
16	H	0.059
17	H	0.058
18	H	0.058
19	H	0.058
20	H	0.058
21	H	0.057
22	H	0.057

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	-73.227	0.000	0.000
y	0.000	-63.458	0.000
z	0.000	0.000	-61.863

Traceless
	x	y	z
x	-10.567	0.000	0.000
y	0.000	4.087	0.000
z	0.000	0.000	6.479

Polar
3z²-r²	12.958
x²-y²	-9.769
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	7.644	0.000	0.000
y	0.000	18.471	0.000
z	0.000	0.000	29.967

<r²> (average value of r²) Å²

<r²>	656.282
(<r²>)^1/2	25.618

All results from a given calculation for C₁₂H₁₀ (biphenyl)

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

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)