CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-463.212697
Energy at 298.15K	-463.222924
Nuclear repulsion energy	600.652930

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3083	0.00
2	A	3226	3069	0.00
3	A	3210	3054	0.00
4	A	1686	1605	0.00
5	A	1565	1489	0.00
6	A	1328	1264	0.00
7	A	1220	1161	0.00
8	A	1071	1019	0.00
9	A	1023	974	0.00
10	A	988	940	0.00
11	A	869	827	0.00
12	A	761	724	0.00
13	A	423	402	0.00
14	A	316	300	0.00
15	A	73	69	0.00
16	B₁	3240	3082	34.09
17	B₁	3223	3067	18.97
18	B₁	3209	3053	8.69
19	B₁	1686	1604	11.84
20	B₁	1535	1461	33.68
21	B₁	1211	1153	0.78
22	B₁	1082	1029	3.90
23	B₁	1039	988	3.60
24	B₁	1016	967	1.96
25	B₁	985	937	0.81
26	B₁	867	825	0.54
27	B₁	622	592	7.71
28	B₁	415	395	0.32
29	B₂	3231	3074	45.75
30	B₂	3216	3060	1.87
31	B₂	1650	1570	4.04
32	B₂	1482	1410	9.48
33	B₂	1387	1320	0.09
34	B₂	1325	1260	3.31
35	B₂	1191	1134	0.07
36	B₂	1118	1064	8.55
37	B₂	1008	959	0.03
38	B₂	948	902	0.91
39	B₂	802	763	6.10
40	B₂	719	684	7.28
41	B₂	639	608	0.02
42	B₂	561	534	2.03
43	B₂	271	258	0.05
44	B₂	126	120	0.07
45	B₃	3230	3073	7.68
46	B₃	3213	3058	0.02
47	B₃	1667	1586	0.12
48	B₃	1510	1437	1.44
49	B₃	1378	1311	0.01
50	B₃	1356	1290	0.04
51	B₃	1191	1133	0.00
52	B₃	1120	1066	0.58
53	B₃	1008	959	0.17
54	B₃	930	885	3.11
55	B₃	760	723	75.82
56	B₃	720	685	40.96
57	B₃	627	597	0.00
58	B₃	503	479	5.72
59	B₃	371	353	0.16
60	B₃	95	91	0.71

Unscaled Zero Point Vibrational Energy (zpe) 40238.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 38287.1 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 mPW1PW91/6-31G**

A	B	C
0.09589	0.01832	0.01596

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

Geometric Data calculated at mPW1PW91/6-31G**

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	-0.404	1.132	1.459
C4	0.404	-1.132	1.459
C5	-0.404	-1.132	-1.459
C6	0.404	1.132	-1.459
C7	-0.403	1.133	2.849
C8	0.403	-1.133	2.849
C9	-0.403	-1.133	-2.849
C10	0.403	1.133	-2.849
C11	0.000	0.000	3.550
C12	0.000	0.000	-3.550
H13	-0.746	2.010	0.920
H14	0.746	-2.010	0.920
H15	-0.746	-2.010	-0.920
H16	0.746	2.010	-0.920
H17	-0.728	2.018	3.386
H18	0.728	-2.018	3.386
H19	-0.728	-2.018	-3.386
H20	0.728	2.018	-3.386
H21	0.000	0.000	4.635
H22	0.000	0.000	-4.635

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	1.4004	1.4004	2.5059	2.5059	2.4273	2.4273	3.7848	3.7848	2.8099	4.2900	2.1513	2.1513	2.7114	2.7114	3.4059	3.4059	4.6500	4.6500	3.8946	5.3747
C2	1.4801		2.5059	2.5059	1.4004	1.4004	3.7848	3.7848	2.4273	2.4273	4.2900	2.8099	2.7114	2.7114	2.1513	2.1513	4.6500	4.6500	3.4059	3.4059	5.3747	3.8946
C3	1.4004	2.5059		2.4039	3.6931	3.0270	1.3900	2.7771	4.8666	4.3823	2.4121	5.1509	1.0850	3.3887	3.9558	2.7839	2.1453	3.8620	5.7875	5.0528	3.3958	6.2108
C4	1.4004	2.5059	2.4039		3.0270	3.6931	2.7771	1.3900	4.3823	4.8666	2.4121	5.1509	3.3887	1.0850	2.7839	3.9558	3.8620	2.1453	5.0528	5.7875	3.3958	6.2108
C5	2.5059	1.4004	3.6931	3.0270		2.4039	4.8666	4.3823	1.3900	2.7771	5.1509	2.4121	3.9558	2.7839	1.0850	3.3887	5.7875	5.0528	2.1453	3.8620	6.2108	3.3958
C6	2.5059	1.4004	3.0270	3.6931	2.4039		4.3823	4.8666	2.7771	1.3900	5.1509	2.4121	2.7839	3.9558	3.3887	1.0850	5.0528	5.7875	3.8620	2.1453	6.2108	3.3958
C7	2.4273	3.7848	1.3900	2.7771	4.8666	4.3823		2.4046	6.1312	5.7541	1.3919	6.5106	2.1461	3.8619	4.9191	4.0365	1.0850	3.3901	6.9927	6.3975	2.1529	7.5793
C8	2.4273	3.7848	2.7771	1.3900	4.3823	4.8666	2.4046		5.7541	6.1312	1.3919	6.5106	3.8619	2.1461	4.0365	4.9191	3.3901	1.0850	6.3975	6.9927	2.1529	7.5793
C9	3.7848	2.4273	4.8666	4.3823	1.3900	2.7771	6.1312	5.7541		2.4046	6.5106	1.3919	4.9191	4.0365	2.1461	3.8619	6.9927	6.3975	1.0850	3.3901	7.5793	2.1529
C10	3.7848	2.4273	4.3823	4.8666	2.7771	1.3900	5.7541	6.1312	2.4046		6.5106	1.3919	4.0365	4.9191	3.8619	2.1461	6.3975	6.9927	3.3901	1.0850	7.5793	2.1529
C11	2.8099	4.2900	2.4121	2.4121	5.1509	5.1509	1.3919	1.3919	6.5106	6.5106		7.0999	3.3928	3.3928	4.9576	4.9576	2.1514	2.1514	7.2597	7.2597	1.0847	8.1846
C12	4.2900	2.8099	5.1509	5.1509	2.4121	2.4121	6.5106	6.5106	1.3919	1.3919	7.0999		4.9576	4.9576	3.3928	3.3928	7.2597	7.2597	2.1514	2.1514	8.1846	1.0847
H13	2.1513	2.7114	1.0850	3.3887	3.9558	2.7839	2.1461	3.8619	4.9191	4.0365	3.3928	4.9576		4.2874	4.4210	2.3687	2.4655	4.9469	5.8960	4.5508	4.2887	5.9541
H14	2.1513	2.7114	3.3887	1.0850	2.7839	3.9558	3.8619	2.1461	4.0365	4.9191	3.3928	4.9576	4.2874		2.3687	4.4210	4.9469	2.4655	4.5508	5.8960	4.2887	5.9541
H15	2.7114	2.1513	3.9558	2.7839	1.0850	3.3887	4.9191	4.0365	2.1461	3.8619	4.9576	3.3928	4.4210	2.3687		4.2874	5.8960	4.5508	2.4655	4.9469	5.9541	4.2887
H16	2.7114	2.1513	2.7839	3.9558	3.3887	1.0850	4.0365	4.9191	3.8619	2.1461	4.9576	3.3928	2.3687	4.4210	4.2874		4.5508	5.8960	4.9469	2.4655	5.9541	4.2887
H17	3.4059	4.6500	2.1453	3.8620	5.7875	5.0528	1.0850	3.3901	6.9927	6.3975	2.1514	7.2597	2.4655	4.9469	5.8960	4.5508		4.2902	7.8827	6.9257	2.4822	8.3021
H18	3.4059	4.6500	3.8620	2.1453	5.0528	5.7875	3.3901	1.0850	6.3975	6.9927	2.1514	7.2597	4.9469	2.4655	4.5508	5.8960	4.2902		6.9257	7.8827	2.4822	8.3021
H19	4.6500	3.4059	5.7875	5.0528	2.1453	3.8620	6.9927	6.3975	1.0850	3.3901	7.2597	2.1514	5.8960	4.5508	2.4655	4.9469	7.8827	6.9257		4.2902	8.3021	2.4822
H20	4.6500	3.4059	5.0528	5.7875	3.8620	2.1453	6.3975	6.9927	3.3901	1.0850	7.2597	2.1514	4.5508	5.8960	4.9469	2.4655	6.9257	7.8827	4.2902		8.3021	2.4822
H21	3.8946	5.3747	3.3958	3.3958	6.2108	6.2108	2.1529	2.1529	7.5793	7.5793	1.0847	8.1846	4.2887	4.2887	5.9541	5.9541	2.4822	2.4822	8.3021	8.3021		9.2693
H22	5.3747	3.8946	6.2108	6.2108	3.3958	3.3958	7.5793	7.5793	2.1529	2.1529	8.1846	1.0847	5.9541	5.9541	4.2887	4.2887	8.3021	8.3021	2.4822	2.4822	9.2693

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.876	C1	C2	C6	120.876
C1	C3	C7	120.889	C1	C3	H13	119.346
C1	C4	C8	120.889	C1	C4	H14	119.346
C2	C1	C3	120.876	C2	C1	C4	120.876
C2	C5	C9	120.889	C2	C5	H15	119.346
C2	C6	C10	120.889	C2	C6	H16	119.346
C3	C1	C4	118.249	C3	C7	C11	120.241
C3	C7	H17	119.673	C4	C8	C11	120.241
C4	C8	H18	119.673	C5	C2	C6	118.249
C5	C9	C12	120.241	C5	C9	H19	119.673
C6	C10	C12	120.241	C6	C10	H20	119.673
C7	C3	H13	119.744	C7	C11	C8	119.490
C7	C11	H21	120.255	C8	C4	H14	119.744
C8	C11	H21	120.255	C9	C5	H15	119.744
C9	C12	C10	119.490	C9	C12	H22	120.255
C10	C6	H16	119.744	C10	C12	H22	120.255
C11	C7	H17	120.083	C11	C8	H18	120.083
C12	C9	H19	120.083	C12	C10	H20	120.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.035
2	C	0.035
3	C	-0.141
4	C	-0.141
5	C	-0.141
6	C	-0.141
7	C	-0.134
8	C	-0.134
9	C	-0.134
10	C	-0.134
11	C	-0.124
12	C	-0.124
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.129
17	H	0.128
18	H	0.128
19	H	0.128
20	H	0.128
21	H	0.127
22	H	0.127

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	-73.372	0.000	0.000
y	0.000	-61.896	0.000
z	0.000	0.000	-59.938

Traceless
	x	y	z
x	-12.455	0.000	0.000
y	0.000	4.758	0.000
z	0.000	0.000	7.697

Polar
3z²-r²	15.394
x²-y²	-11.476
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	7.701	0.000	0.000
y	0.000	17.684	0.000
z	0.000	0.000	27.844

<r²> (average value of r²) Å²

<r²>	642.616
(<r²>)^1/2	25.350

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)