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	-463.085322
Energy at 298.15K	-463.095162
HF Energy	-463.085322
Nuclear repulsion energy	594.453172

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	3125	3100	0.00
2	A	3113	3088	0.00
3	A	3093	3068	0.00
4	A	1595	1582	0.00
5	A	1506	1494	0.00
6	A	1268	1258	0.00
7	A	1192	1182	0.00
8	A	1030	1021	0.00
9	A	990	982	0.00
10	A	929	922	0.00
11	A	831	825	0.00
12	A	735	729	0.00
13	A	409	406	0.00
14	A	307	305	0.00
15	A	70	69	0.00
16	B₁	3123	3098	47.32
17	B₁	3109	3084	42.37
18	B₁	3093	3067	8.87
19	B₁	1601	1588	11.27
20	B₁	1489	1477	21.99
21	B₁	1183	1173	0.48
22	B₁	1041	1033	1.50
23	B₁	996	988	5.34
24	B₁	984	976	0.00
25	B₁	926	919	0.95
26	B₁	830	823	0.73
27	B₁	608	603	8.11
28	B₁	403	399	0.36
29	B₂	3119	3093	68.03
30	B₂	3101	3076	13.61
31	B₂	1567	1554	3.68
32	B₂	1433	1421	5.05
33	B₂	1341	1330	0.60
34	B₂	1284	1274	2.94
35	B₂	1166	1156	0.05
36	B₂	1079	1070	5.07
37	B₂	955	947	0.06
38	B₂	900	893	0.82
39	B₂	769	763	4.58
40	B₂	692	686	5.05
41	B₂	624	619	0.03
42	B₂	543	538	1.28
43	B₂	262	260	0.01
44	B₂	127	126	0.05
45	B₃	3115	3089	12.17
46	B₃	3099	3073	0.11
47	B₃	1579	1566	0.10
48	B₃	1460	1449	0.79
49	B₃	1328	1317	0.08
50	B₃	1319	1308	0.01
51	B₃	1165	1155	0.00
52	B₃	1084	1076	0.31
53	B₃	954	947	0.22
54	B₃	885	878	2.43
55	B₃	730	724	63.24
56	B₃	692	686	24.75
57	B₃	612	607	0.01
58	B₃	485	481	3.65
59	B₃	363	360	0.08
60	B₃	93	92	0.48

Unscaled Zero Point Vibrational Energy (zpe) 38749.5 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 38435.6 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
0.09402	0.01795	0.01559

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	0.748
C2	0.000	0.000	-0.748
C3	-0.444	1.130	1.479
C4	0.444	-1.130	1.479
C5	-0.444	-1.130	-1.479
C6	0.444	1.130	-1.479
C7	-0.444	1.131	2.884
C8	0.444	-1.131	2.884
C9	-0.444	-1.131	-2.884
C10	0.444	1.131	-2.884
C11	0.000	0.000	3.593
C12	0.000	0.000	-3.593
H13	-0.813	2.005	0.936
H14	0.813	-2.005	0.936
H15	-0.813	-2.005	-0.936
H16	0.813	2.005	-0.936
H17	-0.788	2.017	3.428
H18	0.788	-2.017	3.428
H19	-0.788	-2.017	-3.428
H20	0.788	2.017	-3.428
H21	0.000	0.000	4.687
H22	0.000	0.000	-4.687

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		1.4959	1.4174	1.4174	2.5365	2.5365	2.4575	2.4575	3.8300	3.8300	2.8449	4.3408	2.1720	2.1720	2.7420	2.7420	3.4453	3.4453	4.7038	4.7038	3.9395	5.4354
C2	1.4959		2.5365	2.5365	1.4174	1.4174	3.8300	3.8300	2.4575	2.4575	4.3408	2.8449	2.7420	2.7420	2.1720	2.1720	4.7038	4.7038	3.4453	3.4453	5.4354	3.9395
C3	1.4174	2.5365		2.4287	3.7229	3.0881	1.4054	2.8063	4.9143	4.4526	2.4379	5.2151	1.0938	3.4215	3.9752	2.8597	2.1685	3.9013	5.8394	5.1361	3.4306	6.2848
C4	1.4174	2.5365	2.4287		3.0881	3.7229	2.8063	1.4054	4.4526	4.9143	2.4379	5.2151	3.4215	1.0938	2.8597	3.9752	3.9013	2.1685	5.1361	5.8394	3.4306	6.2848
C5	2.5365	1.4174	3.7229	3.0881		2.4287	4.9143	4.4526	1.4054	2.8063	5.2151	2.4379	3.9752	2.8597	1.0938	3.4215	5.8394	5.1361	2.1685	3.9013	6.2848	3.4306
C6	2.5365	1.4174	3.0881	3.7229	2.4287		4.4526	4.9143	2.8063	1.4054	5.2151	2.4379	2.8597	3.9752	3.4215	1.0938	5.1361	5.8394	3.9013	2.1685	6.2848	3.4306
C7	2.4575	3.8300	1.4054	2.8063	4.9143	4.4526		2.4294	6.1960	5.8365	1.4063	6.5900	2.1671	3.9000	4.9565	4.1160	1.0950	3.4234	7.0616	6.4920	2.1742	7.6686
C8	2.4575	3.8300	2.8063	1.4054	4.4526	4.9143	2.4294		5.8365	6.1960	1.4063	6.5900	3.9000	2.1671	4.1160	4.9565	3.4234	1.0950	6.4920	7.0616	2.1742	7.6686
C9	3.8300	2.4575	4.9143	4.4526	1.4054	2.8063	6.1960	5.8365		2.4294	6.5900	1.4063	4.9565	4.1160	2.1671	3.9000	7.0616	6.4920	1.0950	3.4234	7.6686	2.1742
C10	3.8300	2.4575	4.4526	4.9143	2.8063	1.4054	5.8365	6.1960	2.4294		6.5900	1.4063	4.1160	4.9565	3.9000	2.1671	6.4920	7.0616	3.4234	1.0950	7.6686	2.1742
C11	2.8449	4.3408	2.4379	2.4379	5.2151	5.2151	1.4063	1.4063	6.5900	6.5900		7.1857	3.4264	3.4264	5.0194	5.0194	2.1715	2.1715	7.3470	7.3470	1.0946	8.2803
C12	4.3408	2.8449	5.2151	5.2151	2.4379	2.4379	6.5900	6.5900	1.4063	1.4063	7.1857		5.0194	5.0194	3.4264	3.4264	7.3470	7.3470	2.1715	2.1715	8.2803	1.0946
H13	2.1720	2.7420	1.0938	3.4215	3.9752	2.8597	2.1671	3.9000	4.9565	4.1160	3.4264	5.0194		4.3278	4.4262	2.4799	2.4918	4.9949	5.9347	4.6486	4.3306	6.0256
H14	2.1720	2.7420	3.4215	1.0938	2.8597	3.9752	3.9000	2.1671	4.1160	4.9565	3.4264	5.0194	4.3278		2.4799	4.4262	4.9949	2.4918	4.6486	5.9347	4.3306	6.0256
H15	2.7420	2.1720	3.9752	2.8597	1.0938	3.4215	4.9565	4.1160	2.1671	3.9000	5.0194	3.4264	4.4262	2.4799		4.3278	5.9347	4.6486	2.4918	4.9949	6.0256	4.3306
H16	2.7420	2.1720	2.8597	3.9752	3.4215	1.0938	4.1160	4.9565	3.9000	2.1671	5.0194	3.4264	2.4799	4.4262	4.3278		4.6486	5.9347	4.9949	2.4918	6.0256	4.3306
H17	3.4453	4.7038	2.1685	3.9013	5.8394	5.1361	1.0950	3.4234	7.0616	6.4920	2.1715	7.3470	2.4918	4.9949	5.9347	4.6486		4.3305	7.9540	7.0346	2.5050	8.3992
H18	3.4453	4.7038	3.9013	2.1685	5.1361	5.8394	3.4234	1.0950	6.4920	7.0616	2.1715	7.3470	4.9949	2.4918	4.6486	5.9347	4.3305		7.0346	7.9540	2.5050	8.3992
H19	4.7038	3.4453	5.8394	5.1361	2.1685	3.9013	7.0616	6.4920	1.0950	3.4234	7.3470	2.1715	5.9347	4.6486	2.4918	4.9949	7.9540	7.0346		4.3305	8.3992	2.5050
H20	4.7038	3.4453	5.1361	5.8394	3.9013	2.1685	6.4920	7.0616	3.4234	1.0950	7.3470	2.1715	4.6486	5.9347	4.9949	2.4918	7.0346	7.9540	4.3305		8.3992	2.5050
H21	3.9395	5.4354	3.4306	3.4306	6.2848	6.2848	2.1742	2.1742	7.6686	7.6686	1.0946	8.2803	4.3306	4.3306	6.0256	6.0256	2.5050	2.5050	8.3992	8.3992		9.3749
H22	5.4354	3.9395	6.2848	6.2848	3.4306	3.4306	7.6686	7.6686	2.1742	2.1742	8.2803	1.0946	6.0256	6.0256	4.3306	4.3306	8.3992	8.3992	2.5050	2.5050	9.3749

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.046	C1	C2	C6	121.046
C1	C3	C7	121.060	C1	C3	H13	119.190
C1	C4	C8	121.060	C1	C4	H14	119.190
C2	C1	C3	121.046	C2	C1	C4	121.046
C2	C5	C9	121.060	C2	C5	H15	119.190
C2	C6	C10	121.060	C2	C6	H16	119.190
C3	C1	C4	117.908	C3	C7	C11	120.240
C3	C7	H17	119.775	C4	C8	C11	120.240
C4	C8	H18	119.775	C5	C2	C6	117.908
C5	C9	C12	120.240	C5	C9	H19	119.775
C6	C10	C12	120.240	C6	C10	H20	119.775
C7	C3	H13	119.734	C7	C11	C8	119.491
C7	C11	H21	120.255	C8	C4	H14	119.734
C8	C11	H21	120.255	C9	C5	H15	119.734
C9	C12	C10	119.491	C9	C12	H22	120.255
C10	C6	H16	119.734	C10	C12	H22	120.255
C11	C7	H17	119.985	C11	C8	H18	119.985
C12	C9	H19	119.985	C12	C10	H20	119.985

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.109
2	C	0.109
3	C	-0.154
4	C	-0.154
5	C	-0.154
6	C	-0.154
7	C	-0.105
8	C	-0.105
9	C	-0.105
10	C	-0.105
11	C	-0.097
12	C	-0.097
13	H	0.103
14	H	0.103
15	H	0.103
16	H	0.103
17	H	0.101
18	H	0.101
19	H	0.101
20	H	0.101
21	H	0.100
22	H	0.100

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	-73.306	0.000	0.000
y	0.000	-63.346	0.000
z	0.000	0.000	-61.657

Traceless
	x	y	z
x	-10.805	0.000	0.000
y	0.000	4.135	0.000
z	0.000	0.000	6.670

Polar
3z²-r²	13.339
x²-y²	-9.960
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	7.546	0.000	0.000
y	0.000	18.347	0.000
z	0.000	0.000	29.828

<r²> (average value of r²) Å²

<r²>	656.502
(<r²>)^1/2	25.622

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)