CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-462.778652
Energy at 298.15K	-462.788729
HF Energy	-462.272838
Nuclear repulsion energy	599.156745

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3073	0.00
2	A	3224	3060	0.00
3	A	3208	3045	0.00
4	A	1673	1588	0.00
5	A	1566	1486	0.00
6	A	1327	1260	0.00
7	A	1230	1168	0.00
8	A	1067	1013	0.00
9	A	1024	972	0.00
10	A	952	904	0.00
11	A	859	815	0.00
12	A	760	722	0.00
13	A	420	399	0.00
14	A	315	299	0.00
15	A	72	68	0.00
16	B₁	3237	3072	41.91
17	B₁	3220	3057	22.39
18	B₁	3206	3044	9.97
19	B₁	1670	1585	10.64
20	B₁	1541	1463	31.02
21	B₁	1223	1161	0.73
22	B₁	1081	1026	2.24
23	B₁	1031	978	5.09
24	B₁	1019	967	0.57
25	B₁	948	900	0.66
26	B₁	856	812	0.48
27	B₁	625	593	7.29
28	B₁	412	391	0.32
29	B₂	3229	3065	53.26
30	B₂	3214	3051	3.65
31	B₂	1637	1554	4.18
32	B₂	1486	1411	8.72
33	B₂	1391	1320	0.32
34	B₂	1332	1264	3.23
35	B₂	1205	1143	0.07
36	B₂	1117	1060	5.95
37	B₂	959	910	0.00
38	B₂	920	873	0.77
39	B₂	778	739	9.60
40	B₂	691	656	4.47
41	B₂	641	608	0.00
42	B₂	550	522	1.76
43	B₂	272	258	0.04
44	B₂	126	119	0.07
45	B₃	3227	3063	9.98
46	B₃	3211	3048	0.04
47	B₃	1653	1569	0.13
48	B₃	1513	1437	1.42
49	B₃	1378	1308	0.03
50	B₃	1369	1299	0.03
51	B₃	1204	1143	0.00
52	B₃	1123	1066	0.43
53	B₃	960	911	0.04
54	B₃	907	861	2.27
55	B₃	746	708	102.19
56	B₃	685	650	8.27
57	B₃	630	598	0.00
58	B₃	501	475	5.05
59	B₃	367	349	0.09
60	B₃	95	90	0.64

Unscaled Zero Point Vibrational Energy (zpe) 40057.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 38022.8 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 B2PLYP/6-31G*

A	B	C
0.09533	0.01822	0.01591

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.742
C2	0.000	0.000	-0.742
C3	-0.418	1.131	1.461
C4	0.418	-1.131	1.461
C5	-0.418	-1.131	-1.461
C6	0.418	1.131	-1.461
C7	-0.417	1.132	2.855
C8	0.417	-1.132	2.855
C9	-0.417	-1.132	-2.855
C10	0.417	1.132	-2.855
C11	0.000	0.000	3.558
C12	0.000	0.000	-3.558
H13	-0.770	2.005	0.922
H14	0.770	-2.005	0.922
H15	-0.770	-2.005	-0.922
H16	0.770	2.005	-0.922
H17	-0.752	2.013	3.393
H18	0.752	-2.013	3.393
H19	-0.752	-2.013	-3.393
H20	0.752	2.013	-3.393
H21	0.000	0.000	4.643
H22	0.000	0.000	-4.643

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		1.4831	1.4042	1.4042	2.5109	2.5109	2.4334	2.4334	3.7934	3.7934	2.8166	4.2996	2.1554	2.1554	2.7165	2.7165	3.4129	3.4129	4.6595	4.6595	3.9019	5.3850
C2	1.4831		2.5109	2.5109	1.4042	1.4042	3.7934	3.7934	2.4334	2.4334	4.2996	2.8166	2.7165	2.7165	2.1554	2.1554	4.6595	4.6595	3.4129	3.4129	5.3850	3.9019
C3	1.4042	2.5109		2.4118	3.6951	3.0392	1.3942	2.7859	4.8731	4.3961	2.4192	5.1618	1.0856	3.3968	3.9541	2.8022	2.1498	3.8715	5.7928	5.0700	3.4034	6.2223
C4	1.4042	2.5109	2.4118		3.0392	3.6951	2.7859	1.3942	4.3961	4.8731	2.4192	5.1618	3.3968	1.0856	2.8022	3.9541	3.8715	2.1498	5.0700	5.7928	3.4034	6.2223
C5	2.5109	1.4042	3.6951	3.0392		2.4118	4.8731	4.3961	1.3942	2.7859	5.1618	2.4192	3.9541	2.8022	1.0856	3.3968	5.7928	5.0700	2.1498	3.8715	6.2223	3.4034
C6	2.5109	1.4042	3.0392	3.6951	2.4118		4.3961	4.8731	2.7859	1.3942	5.1618	2.4192	2.8022	3.9541	3.3968	1.0856	5.0700	5.7928	3.8715	2.1498	6.2223	3.4034
C7	2.4334	3.7934	1.3942	2.7859	4.8731	4.3961		2.4120	6.1423	5.7709	1.3960	6.5256	2.1508	3.8713	4.9219	4.0542	1.0856	3.3980	7.0027	6.4171	2.1570	7.5949
C8	2.4334	3.7934	2.7859	1.3942	4.3961	4.8731	2.4120		5.7709	6.1423	1.3960	6.5256	3.8713	2.1508	4.0542	4.9219	3.3980	1.0856	6.4171	7.0027	2.1570	7.5949
C9	3.7934	2.4334	4.8731	4.3961	1.3942	2.7859	6.1423	5.7709		2.4120	6.5256	1.3960	4.9219	4.0542	2.1508	3.8713	7.0027	6.4171	1.0856	3.3980	7.5949	2.1570
C10	3.7934	2.4334	4.3961	4.8731	2.7859	1.3942	5.7709	6.1423	2.4120		6.5256	1.3960	4.0542	4.9219	3.8713	2.1508	6.4171	7.0027	3.3980	1.0856	7.5949	2.1570
C11	2.8166	4.2996	2.4192	2.4192	5.1618	5.1618	1.3960	1.3960	6.5256	6.5256		7.1162	3.4007	3.4007	4.9680	4.9680	2.1555	2.1555	7.2755	7.2755	1.0853	8.2016
C12	4.2996	2.8166	5.1618	5.1618	2.4192	2.4192	6.5256	6.5256	1.3960	1.3960	7.1162		4.9680	4.9680	3.4007	3.4007	7.2755	7.2755	2.1555	2.1555	8.2016	1.0853
H13	2.1554	2.7165	1.0856	3.3968	3.9541	2.8022	2.1508	3.8713	4.9219	4.0542	3.4007	4.9680		4.2957	4.4133	2.4021	2.4713	4.9569	5.8959	4.5749	4.2972	5.9651
H14	2.1554	2.7165	3.3968	1.0856	2.8022	3.9541	3.8713	2.1508	4.0542	4.9219	3.4007	4.9680	4.2957		2.4021	4.4133	4.9569	2.4713	4.5749	5.8959	4.2972	5.9651
H15	2.7165	2.1554	3.9541	2.8022	1.0856	3.3968	4.9219	4.0542	2.1508	3.8713	4.9680	3.4007	4.4133	2.4021		4.2957	5.8959	4.5749	2.4713	4.9569	5.9651	4.2972
H16	2.7165	2.1554	2.8022	3.9541	3.3968	1.0856	4.0542	4.9219	3.8713	2.1508	4.9680	3.4007	2.4021	4.4133	4.2957		4.5749	5.8959	4.9569	2.4713	5.9651	4.2972
H17	3.4129	4.6595	2.1498	3.8715	5.7928	5.0700	1.0856	3.3980	7.0027	6.4171	2.1555	7.2755	2.4713	4.9569	5.8959	4.5749		4.2983	7.8904	6.9500	2.4866	8.3186
H18	3.4129	4.6595	3.8715	2.1498	5.0700	5.7928	3.3980	1.0856	6.4171	7.0027	2.1555	7.2755	4.9569	2.4713	4.5749	5.8959	4.2983		6.9500	7.8904	2.4866	8.3186
H19	4.6595	3.4129	5.7928	5.0700	2.1498	3.8715	7.0027	6.4171	1.0856	3.3980	7.2755	2.1555	5.8959	4.5749	2.4713	4.9569	7.8904	6.9500		4.2983	8.3186	2.4866
H20	4.6595	3.4129	5.0700	5.7928	3.8715	2.1498	6.4171	7.0027	3.3980	1.0856	7.2755	2.1555	4.5749	5.8959	4.9569	2.4713	6.9500	7.8904	4.2983		8.3186	2.4866
H21	3.9019	5.3850	3.4034	3.4034	6.2223	6.2223	2.1570	2.1570	7.5949	7.5949	1.0853	8.2016	4.2972	4.2972	5.9651	5.9651	2.4866	2.4866	8.3186	8.3186		9.2869
H22	5.3850	3.9019	6.2223	6.2223	3.4034	3.4034	7.5949	7.5949	2.1570	2.1570	8.2016	1.0853	5.9651	5.9651	4.2972	4.2972	8.3186	8.3186	2.4866	2.4866	9.2869

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.817	C1	C2	C6	120.817
C1	C3	C7	120.821	C1	C3	H13	119.376
C1	C4	C8	120.821	C1	C4	H14	119.376
C2	C1	C3	120.817	C2	C1	C4	120.817
C2	C5	C9	120.821	C2	C5	H15	119.376
C2	C6	C10	120.821	C2	C6	H16	119.376
C3	C1	C4	118.367	C3	C7	C11	120.235
C3	C7	H17	119.690	C4	C8	C11	120.235
C4	C8	H18	119.690	C5	C2	C6	118.367
C5	C9	C12	120.235	C5	C9	H19	119.690
C6	C10	C12	120.235	C6	C10	H20	119.690
C7	C3	H13	119.784	C7	C11	C8	119.522
C7	C11	H21	120.239	C8	C4	H14	119.784
C8	C11	H21	120.239	C9	C5	H15	119.784
C9	C12	C10	119.522	C9	C12	H22	120.239
C10	C6	H16	119.784	C10	C12	H22	120.239
C11	C7	H17	120.073	C11	C8	H18	120.073
C12	C9	H19	120.073	C12	C10	H20	120.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.054
2	C	0.054
3	C	-0.191
4	C	-0.191
5	C	-0.191
6	C	-0.191
7	C	-0.162
8	C	-0.162
9	C	-0.162
10	C	-0.162
11	C	-0.160
12	C	-0.160
13	H	0.165
14	H	0.165
15	H	0.165
16	H	0.165
17	H	0.161
18	H	0.161
19	H	0.161
20	H	0.161
21	H	0.160
22	H	0.160

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.619	0.000	0.000
y	0.000	17.474	0.000
z	0.000	0.000	27.332

<r²> (average value of r²) Å²

<r²>	645.881
(<r²>)^1/2	25.414

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)