CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-463.284078
Energy at 298.15K	-463.294370
HF Energy	-463.284078
Nuclear repulsion energy	602.110601

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3086	0.00
2	A	3216	3072	0.00
3	A	3201	3057	0.00
4	A	1682	1606	0.00
5	A	1561	1491	0.00
6	A	1321	1262	0.00
7	A	1226	1171	0.00
8	A	1068	1020	0.00
9	A	1031	984	0.00
10	A	998	953	0.00
11	A	872	833	0.00
12	A	767	732	0.00
13	A	423	404	0.00
14	A	317	303	0.00
15	A	68	64	0.00
16	B₁	3231	3085	28.00
17	B₁	3214	3069	14.12
18	B₁	3200	3056	8.57
19	B₁	1677	1602	14.15
20	B₁	1534	1465	35.40
21	B₁	1217	1162	0.40
22	B₁	1082	1033	4.27
23	B₁	1039	992	8.30
24	B₁	1026	980	0.06
25	B₁	996	951	0.59
26	B₁	870	831	0.26
27	B₁	633	604	6.81
28	B₁	415	396	0.27
29	B₂	3221	3076	36.73
30	B₂	3206	3062	1.26
31	B₂	1643	1569	3.83
32	B₂	1478	1411	9.15
33	B₂	1367	1305	1.11
34	B₂	1304	1245	0.93
35	B₂	1191	1137	0.03
36	B₂	1117	1066	9.90
37	B₂	1008	963	0.06
38	B₂	955	912	1.37
39	B₂	802	766	7.87
40	B₂	712	680	12.02
41	B₂	646	617	0.00
42	B₂	559	534	3.52
43	B₂	274	261	0.04
44	B₂	126	121	0.16
45	B₃	3220	3075	6.86
46	B₃	3204	3060	0.02
47	B₃	1660	1585	0.19
48	B₃	1506	1438	1.62
49	B₃	1364	1303	0.06
50	B₃	1328	1268	0.04
51	B₃	1190	1136	0.01
52	B₃	1119	1069	0.92
53	B₃	1008	963	0.12
54	B₃	936	894	3.62
55	B₃	759	724	85.01
56	B₃	713	681	59.76
57	B₃	634	606	0.00
58	B₃	509	486	7.99
59	B₃	368	352	0.31
60	B₃	90	86	1.00

Unscaled Zero Point Vibrational Energy (zpe) 40164.0 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 38356.6 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 wB97X-D/TZVP

A	B	C
0.09646	0.01835	0.01609

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.741
C2	0.000	0.000	-0.741
C3	-0.453	1.108	1.457
C4	0.453	-1.108	1.457
C5	-0.453	-1.108	-1.457
C6	0.453	1.108	-1.457
C7	-0.452	1.109	2.843
C8	0.452	-1.109	2.843
C9	-0.452	-1.109	-2.843
C10	0.452	1.109	-2.843
C11	0.000	0.000	3.541
C12	0.000	0.000	-3.541
H13	-0.830	1.969	0.920
H14	0.830	-1.969	0.920
H15	-0.830	-1.969	-0.920
H16	0.830	1.969	-0.920
H17	-0.805	1.980	3.381
H18	0.805	-1.980	3.381
H19	-0.805	-1.980	-3.381
H20	0.805	1.980	-3.381
H21	0.000	0.000	4.623
H22	0.000	0.000	-4.623

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		1.4825	1.3948	1.3948	2.5032	2.5032	2.4189	2.4189	3.7789	3.7789	2.7996	4.2821	2.1443	2.1443	2.7065	2.7065	3.3964	3.3964	4.6432	4.6432	3.8822	5.3647
C2	1.4825		2.5032	2.5032	1.3948	1.3948	3.7789	3.7789	2.4189	2.4189	4.2821	2.7996	2.7065	2.7065	2.1443	2.1443	4.6432	4.6432	3.3964	3.3964	5.3647	3.8822
C3	1.3948	2.5032		2.3942	3.6613	3.0518	1.3857	2.7667	4.8381	4.3941	2.4031	5.1394	1.0827	3.3770	3.9067	2.8348	2.1411	3.8496	5.7504	5.0742	3.3850	6.1974
C4	1.3948	2.5032	2.3942		3.0518	3.6613	2.7667	1.3857	4.3941	4.8381	2.4031	5.1394	3.3770	1.0827	2.8348	3.9067	3.8496	2.1411	5.0742	5.7504	3.3850	6.1974
C5	2.5032	1.3948	3.6613	3.0518		2.3942	4.8381	4.3941	1.3857	2.7667	5.1394	2.4031	3.9067	2.8348	1.0827	3.3770	5.7504	5.0742	2.1411	3.8496	6.1974	3.3850
C6	2.5032	1.3948	3.0518	3.6613	2.3942		4.3941	4.8381	2.7667	1.3857	5.1394	2.4031	2.8348	3.9067	3.3770	1.0827	5.0742	5.7504	3.8496	2.1411	6.1974	3.3850
C7	2.4189	3.7789	1.3857	2.7667	4.8381	4.3941		2.3951	6.1032	5.7571	1.3861	6.4951	2.1403	3.8492	4.8762	4.0668	1.0829	3.3781	6.9572	6.4086	2.1458	7.5618
C8	2.4189	3.7789	2.7667	1.3857	4.3941	4.8381	2.3951		5.7571	6.1032	1.3861	6.4951	3.8492	2.1403	4.0668	4.8762	3.3781	1.0829	6.4086	6.9572	2.1458	7.5618
C9	3.7789	2.4189	4.8381	4.3941	1.3857	2.7667	6.1032	5.7571		2.3951	6.4951	1.3861	4.8762	4.0668	2.1403	3.8492	6.9572	6.4086	1.0829	3.3781	7.5618	2.1458
C10	3.7789	2.4189	4.3941	4.8381	2.7667	1.3857	5.7571	6.1032	2.3951		6.4951	1.3861	4.0668	4.8762	3.8492	2.1403	6.4086	6.9572	3.3781	1.0829	7.5618	2.1458
C11	2.7996	4.2821	2.4031	2.4031	5.1394	5.1394	1.3861	1.3861	6.4951	6.4951		7.0817	3.3818	3.3818	4.9461	4.9461	2.1435	2.1435	7.2441	7.2441	1.0826	8.1643
C12	4.2821	2.7996	5.1394	5.1394	2.4031	2.4031	6.4951	6.4951	1.3861	1.3861	7.0817		4.9461	4.9461	3.3818	3.3818	7.2441	7.2441	2.1435	2.1435	8.1643	1.0826
H13	2.1443	2.7065	1.0827	3.3770	3.9067	2.8348	2.1403	3.8492	4.8762	4.0668	3.3818	4.9461		4.2738	4.3470	2.4772	2.4611	4.9321	5.8390	4.6006	4.2759	5.9409
H14	2.1443	2.7065	3.3770	1.0827	2.8348	3.9067	3.8492	2.1403	4.0668	4.8762	3.3818	4.9461	4.2738		2.4772	4.3470	4.9321	2.4611	4.6006	5.8390	4.2759	5.9409
H15	2.7065	2.1443	3.9067	2.8348	1.0827	3.3770	4.8762	4.0668	2.1403	3.8492	4.9461	3.3818	4.3470	2.4772		4.2738	5.8390	4.6006	2.4611	4.9321	5.9409	4.2759
H16	2.7065	2.1443	2.8348	3.9067	3.3770	1.0827	4.0668	4.8762	3.8492	2.1403	4.9461	3.3818	2.4772	4.3470	4.2738		4.6006	5.8390	4.9321	2.4611	5.9409	4.2759
H17	3.3964	4.6432	2.1411	3.8496	5.7504	5.0742	1.0829	3.3781	6.9572	6.4086	2.1435	7.2441	2.4611	4.9321	5.8390	4.6006		4.2750	7.8360	6.9503	2.4725	8.2847
H18	3.3964	4.6432	3.8496	2.1411	5.0742	5.7504	3.3781	1.0829	6.4086	6.9572	2.1435	7.2441	4.9321	2.4611	4.6006	5.8390	4.2750		6.9503	7.8360	2.4725	8.2847
H19	4.6432	3.3964	5.7504	5.0742	2.1411	3.8496	6.9572	6.4086	1.0829	3.3781	7.2441	2.1435	5.8390	4.6006	2.4611	4.9321	7.8360	6.9503		4.2750	8.2847	2.4725
H20	4.6432	3.3964	5.0742	5.7504	3.8496	2.1411	6.4086	6.9572	3.3781	1.0829	7.2441	2.1435	4.6006	5.8390	4.9321	2.4611	6.9503	7.8360	4.2750		8.2847	2.4725
H21	3.8822	5.3647	3.3850	3.3850	6.1974	6.1974	2.1458	2.1458	7.5618	7.5618	1.0826	8.1643	4.2759	4.2759	5.9409	5.9409	2.4725	2.4725	8.2847	8.2847		9.2470
H22	5.3647	3.8822	6.1974	6.1974	3.3850	3.3850	7.5618	7.5618	2.1458	2.1458	8.1643	1.0826	5.9409	5.9409	4.2759	4.2759	8.2847	8.2847	2.4725	2.4725	9.2470

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.881	C1	C2	C6	120.881
C1	C3	C7	120.901	C1	C3	H13	119.346
C1	C4	C8	120.901	C1	C4	H14	119.346
C2	C1	C3	120.881	C2	C1	C4	120.881
C2	C5	C9	120.901	C2	C5	H15	119.346
C2	C6	C10	120.901	C2	C6	H16	119.346
C3	C1	C4	118.237	C3	C7	C11	120.215
C3	C7	H17	119.799	C4	C8	C11	120.215
C4	C8	H18	119.799	C5	C2	C6	118.237
C5	C9	C12	120.215	C5	C9	H19	119.799
C6	C10	C12	120.215	C6	C10	H20	119.799
C7	C3	H13	119.740	C7	C11	C8	119.531
C7	C11	H21	120.235	C8	C4	H14	119.740
C8	C11	H21	120.235	C9	C5	H15	119.740
C9	C12	C10	119.531	C9	C12	H22	120.235
C10	C6	H16	119.740	C10	C12	H22	120.235
C11	C7	H17	119.986	C11	C8	H18	119.986
C12	C9	H19	119.986	C12	C10	H20	119.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.065
2	C	0.065
3	C	-0.188
4	C	-0.188
5	C	-0.188
6	C	-0.188
7	C	-0.112
8	C	-0.112
9	C	-0.112
10	C	-0.112
11	C	-0.135
12	C	-0.135
13	H	0.151
14	H	0.151
15	H	0.151
16	H	0.151
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122
21	H	0.124
22	H	0.124

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	-74.918	0.000	0.000
y	0.000	-63.391	0.000
z	0.000	0.000	-61.519

Traceless
	x	y	z
x	-12.463	0.000	0.000
y	0.000	4.827	0.000
z	0.000	0.000	7.636

Polar
3z²-r²	15.272
x²-y²	-11.527
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	11.596	0.000	0.000
y	0.000	19.086	0.000
z	0.000	0.000	28.376

<r²> (average value of r²) Å²

<r²>	640.667
(<r²>)^1/2	25.311

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)