CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-463.295659
Energy at 298.15K	-463.305994
HF Energy	-463.295659
Nuclear repulsion energy	602.639519

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3085	0.00
2	A	3209	3069	0.00
3	A	3193	3054	0.00
4	A	1681	1608	0.00
5	A	1560	1493	0.00
6	A	1321	1264	0.00
7	A	1220	1167	0.00
8	A	1067	1020	0.00
9	A	1030	986	0.00
10	A	1010	966	0.00
11	A	874	836	0.00
12	A	765	731	0.00
13	A	424	406	0.00
14	A	316	303	0.00
15	A	68	65	0.00
16	B₁	3224	3084	30.58
17	B₁	3206	3067	14.83
18	B₁	3192	3053	9.34
19	B₁	1677	1604	15.54
20	B₁	1534	1467	32.49
21	B₁	1213	1160	0.54
22	B₁	1081	1034	3.34
23	B₁	1038	993	8.46
24	B₁	1026	981	0.02
25	B₁	1010	966	0.78
26	B₁	873	836	0.30
27	B₁	629	601	6.45
28	B₁	417	399	0.33
29	B₂	3214	3075	41.29
30	B₂	3199	3060	1.04
31	B₂	1642	1570	3.17
32	B₂	1476	1412	8.08
33	B₂	1365	1306	1.03
34	B₂	1303	1247	0.77
35	B₂	1182	1131	0.03
36	B₂	1113	1065	8.93
37	B₂	1024	980	0.02
38	B₂	961	920	1.17
39	B₂	810	775	5.78
40	B₂	721	689	11.81
41	B₂	642	615	0.08
42	B₂	566	541	3.32
43	B₂	272	260	0.02
44	B₂	127	121	0.13
45	B₃	3213	3073	7.04
46	B₃	3196	3057	0.02
47	B₃	1660	1587	0.21
48	B₃	1505	1439	1.26
49	B₃	1364	1305	0.04
50	B₃	1329	1271	0.06
51	B₃	1182	1130	0.01
52	B₃	1116	1067	0.78
53	B₃	1024	980	0.04
54	B₃	940	899	3.24
55	B₃	766	733	52.46
56	B₃	724	692	84.07
57	B₃	630	603	0.01
58	B₃	509	487	8.56
59	B₃	371	355	0.33
60	B₃	90	86	0.97

Unscaled Zero Point Vibrational Energy (zpe) 40156.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 38413.6 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/aug-cc-pVTZ

A	B	C
0.09665	0.01840	0.01608

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

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	-0.447	1.109	1.455
C4	0.447	-1.109	1.455
C5	-0.447	-1.109	-1.455
C6	0.447	1.109	-1.455
C7	-0.446	1.110	2.840
C8	0.446	-1.110	2.840
C9	-0.446	-1.110	-2.840
C10	0.446	1.110	-2.840
C11	0.000	0.000	3.537
C12	0.000	0.000	-3.537
H13	-0.818	1.972	0.919
H14	0.818	-1.972	0.919
H15	-0.818	-1.972	-0.919
H16	0.818	1.972	-0.919
H17	-0.793	1.982	3.377
H18	0.793	-1.982	3.377
H19	-0.793	-1.982	-3.377
H20	0.793	1.982	-3.377
H21	0.000	0.000	4.619
H22	0.000	0.000	-4.619

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		1.4807	1.3935	1.3935	2.5004	2.5004	2.4167	2.4167	3.7751	3.7751	2.7971	4.2778	2.1420	2.1420	2.7035	2.7035	3.3929	3.3929	4.6382	4.6382	3.8783	5.3590
C2	1.4807		2.5004	2.5004	1.3935	1.3935	3.7751	3.7751	2.4167	2.4167	4.2778	2.7971	2.7035	2.7035	2.1420	2.1420	4.6382	4.6382	3.3929	3.3929	5.3590	3.8783
C3	1.3935	2.5004		2.3919	3.6601	3.0451	1.3846	2.7643	4.8352	4.3874	2.4011	5.1342	1.0814	3.3735	3.9074	2.8248	2.1389	3.8458	5.7474	5.0650	3.3817	6.1908
C4	1.3935	2.5004	2.3919		3.0451	3.6601	2.7643	1.3846	4.3874	4.8352	2.4011	5.1342	3.3735	1.0814	2.8248	3.9074	3.8458	2.1389	5.0650	5.7474	3.3817	6.1908
C5	2.5004	1.3935	3.6601	3.0451		2.3919	4.8352	4.3874	1.3846	2.7643	5.1342	2.4011	3.9074	2.8248	1.0814	3.3735	5.7474	5.0650	2.1389	3.8458	6.1908	3.3817
C6	2.5004	1.3935	3.0451	3.6601	2.3919		4.3874	4.8352	2.7643	1.3846	5.1342	2.4011	2.8248	3.9074	3.3735	1.0814	5.0650	5.7474	3.8458	2.1389	6.1908	3.3817
C7	2.4167	3.7751	1.3846	2.7643	4.8352	4.3874		2.3931	6.0989	5.7497	1.3850	6.4889	2.1382	3.8455	4.8751	4.0579	1.0815	3.3749	6.9527	6.3992	2.1436	7.5541
C8	2.4167	3.7751	2.7643	1.3846	4.3874	4.8352	2.3931		5.7497	6.0989	1.3850	6.4889	3.8455	2.1382	4.0579	4.8751	3.3749	1.0815	6.3992	6.9527	2.1436	7.5541
C9	3.7751	2.4167	4.8352	4.3874	1.3846	2.7643	6.0989	5.7497		2.3931	6.4889	1.3850	4.8751	4.0579	2.1382	3.8455	6.9527	6.3992	1.0815	3.3749	7.5541	2.1436
C10	3.7751	2.4167	4.3874	4.8352	2.7643	1.3846	5.7497	6.0989	2.3931		6.4889	1.3850	4.0579	4.8751	3.8455	2.1382	6.3992	6.9527	3.3749	1.0815	7.5541	2.1436
C11	2.7971	4.2778	2.4011	2.4011	5.1342	5.1342	1.3850	1.3850	6.4889	6.4889		7.0750	3.3786	3.3786	4.9411	4.9411	2.1413	2.1413	7.2368	7.2368	1.0812	8.1562
C12	4.2778	2.7971	5.1342	5.1342	2.4011	2.4011	6.4889	6.4889	1.3850	1.3850	7.0750		4.9411	4.9411	3.3786	3.3786	7.2368	7.2368	2.1413	2.1413	8.1562	1.0812
H13	2.1420	2.7035	1.0814	3.3735	3.9074	2.8248	2.1382	3.8455	4.8751	4.0579	3.3786	4.9411		4.2692	4.3507	2.4595	2.4586	4.9270	5.8387	4.5879	4.2716	5.9345
H14	2.1420	2.7035	3.3735	1.0814	2.8248	3.9074	3.8455	2.1382	4.0579	4.8751	3.3786	4.9411	4.2692		2.4595	4.3507	4.9270	2.4586	4.5879	5.8387	4.2716	5.9345
H15	2.7035	2.1420	3.9074	2.8248	1.0814	3.3735	4.8751	4.0579	2.1382	3.8455	4.9411	3.3786	4.3507	2.4595		4.2692	5.8387	4.5879	2.4586	4.9270	5.9345	4.2716
H16	2.7035	2.1420	2.8248	3.9074	3.3735	1.0814	4.0579	4.8751	3.8455	2.1382	4.9411	3.3786	2.4595	4.3507	4.2692		4.5879	5.8387	4.9270	2.4586	5.9345	4.2716
H17	3.3929	4.6382	2.1389	3.8458	5.7474	5.0650	1.0815	3.3749	6.9527	6.3992	2.1413	7.2368	2.4586	4.9270	5.8387	4.5879		4.2706	7.8319	6.9381	2.4700	8.2760
H18	3.3929	4.6382	3.8458	2.1389	5.0650	5.7474	3.3749	1.0815	6.3992	6.9527	2.1413	7.2368	4.9270	2.4586	4.5879	5.8387	4.2706		6.9381	7.8319	2.4700	8.2760
H19	4.6382	3.3929	5.7474	5.0650	2.1389	3.8458	6.9527	6.3992	1.0815	3.3749	7.2368	2.1413	5.8387	4.5879	2.4586	4.9270	7.8319	6.9381		4.2706	8.2760	2.4700
H20	4.6382	3.3929	5.0650	5.7474	3.8458	2.1389	6.3992	6.9527	3.3749	1.0815	7.2368	2.1413	4.5879	5.8387	4.9270	2.4586	6.9381	7.8319	4.2706		8.2760	2.4700
H21	3.8783	5.3590	3.3817	3.3817	6.1908	6.1908	2.1436	2.1436	7.5541	7.5541	1.0812	8.1562	4.2716	4.2716	5.9345	5.9345	2.4700	2.4700	8.2760	8.2760		9.2373
H22	5.3590	3.8783	6.1908	6.1908	3.3817	3.3817	7.5541	7.5541	2.1436	2.1436	8.1562	1.0812	5.9345	5.9345	4.2716	4.2716	8.2760	8.2760	2.4700	2.4700	9.2373

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.878	C1	C2	C6	120.878
C1	C3	C7	120.903	C1	C3	H13	119.348
C1	C4	C8	120.903	C1	C4	H14	119.348
C2	C1	C3	120.878	C2	C1	C4	120.878
C2	C5	C9	120.903	C2	C5	H15	119.348
C2	C6	C10	120.903	C2	C6	H16	119.348
C3	C1	C4	118.245	C3	C7	C11	120.210
C3	C7	H17	119.799	C4	C8	C11	120.210
C4	C8	H18	119.799	C5	C2	C6	118.245
C5	C9	C12	120.210	C5	C9	H19	119.799
C6	C10	C12	120.210	C6	C10	H20	119.799
C7	C3	H13	119.738	C7	C11	C8	119.529
C7	C11	H21	120.235	C8	C4	H14	119.738
C8	C11	H21	120.235	C9	C5	H15	119.738
C9	C12	C10	119.529	C9	C12	H22	120.235
C10	C6	H16	119.738	C10	C12	H22	120.235
C11	C7	H17	119.991	C11	C8	H18	119.991
C12	C9	H19	119.991	C12	C10	H20	119.991

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.594
2	C	1.594
3	C	-1.203
4	C	-1.203
5	C	-1.203
6	C	-1.203
7	C	-0.652
8	C	-0.652
9	C	-0.652
10	C	-0.652
11	C	-0.246
12	C	-0.246
13	H	0.444
14	H	0.444
15	H	0.444
16	H	0.444
17	H	0.461
18	H	0.461
19	H	0.461
20	H	0.461
21	H	0.552
22	H	0.552

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	-74.718	0.000	0.000
y	0.000	-63.604	0.000
z	0.000	0.000	-62.069

Traceless
	x	y	z
x	-11.882	0.000	0.000
y	0.000	4.789	0.000
z	0.000	0.000	7.092

Polar
3z²-r²	14.185
x²-y²	-11.114
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	12.877	0.000	0.000
y	0.000	20.093	0.000
z	0.000	0.000	29.636

<r²> (average value of r²) Å²

<r²>	639.971
(<r²>)^1/2	25.298

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)