CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-463.456281
Energy at 298.15K	-463.466466
HF Energy	-463.456281
Nuclear repulsion energy	600.426937

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3087	0.00
2	A	3185	3075	0.00
3	A	3168	3058	0.00
4	A	1642	1585	0.00
5	A	1542	1488	0.00
6	A	1303	1258	0.00
7	A	1215	1173	0.00
8	A	1056	1019	0.00
9	A	1022	987	0.00
10	A	969	935	0.00
11	A	857	827	0.00
12	A	759	733	0.00
13	A	418	403	0.00
14	A	314	303	0.00
15	A	63	61	0.00
16	B₁	3196	3086	27.33
17	B₁	3182	3072	22.96
18	B₁	3167	3057	6.69
19	B₁	1645	1588	13.74
20	B₁	1522	1469	31.83
21	B₁	1208	1166	0.27
22	B₁	1069	1032	3.35
23	B₁	1031	995	7.27
24	B₁	1015	980	0.67
25	B₁	967	934	0.55
26	B₁	857	827	0.28
27	B₁	629	608	7.52
28	B₁	412	398	0.41
29	B₂	3190	3080	37.86
30	B₂	3175	3065	6.26
31	B₂	1610	1554	4.39
32	B₂	1467	1416	7.69
33	B₂	1363	1316	1.06
34	B₂	1299	1254	1.36
35	B₂	1189	1148	0.03
36	B₂	1104	1066	8.70
37	B₂	981	947	0.10
38	B₂	939	907	1.11
39	B₂	793	766	8.64
40	B₂	701	677	9.94
41	B₂	644	621	0.00
42	B₂	552	533	2.92
43	B₂	268	259	0.02
44	B₂	126	122	0.14
45	B₃	3187	3077	7.45
46	B₃	3172	3062	0.06
47	B₃	1625	1568	0.21
48	B₃	1494	1443	1.43
49	B₃	1362	1315	0.07
50	B₃	1326	1280	0.03
51	B₃	1189	1147	0.00
52	B₃	1110	1071	0.84
53	B₃	981	947	0.26
54	B₃	923	891	2.78
55	B₃	752	726	101.40
56	B₃	702	677	39.53
57	B₃	632	610	0.00
58	B₃	501	484	7.18
59	B₃	368	355	0.36
60	B₃	95	91	0.85

Unscaled Zero Point Vibrational Energy (zpe) 39712.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 38338.1 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 B3LYP/TZVP

A	B	C
0.09601	0.01825	0.01596

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

Geometric Data calculated at B3LYP/TZVP

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	-0.419	1.126	1.462
C4	0.419	-1.126	1.462
C5	-0.419	-1.126	-1.462
C6	0.419	1.126	-1.462
C7	-0.419	1.126	2.852
C8	0.419	-1.126	2.852
C9	-0.419	-1.126	-2.852
C10	0.419	1.126	-2.852
C11	0.000	0.000	3.553
C12	0.000	0.000	-3.553
H13	-0.770	2.000	0.927
H14	0.770	-2.000	0.927
H15	-0.770	-2.000	-0.927
H16	0.770	2.000	-0.927
H17	-0.756	2.005	3.388
H18	0.756	-2.005	3.388
H19	-0.756	-2.005	-3.388
H20	0.756	2.005	-3.388
H21	0.000	0.000	4.637
H22	0.000	0.000	-4.637

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		1.4841	1.4005	1.4005	2.5102	2.5102	2.4280	2.4280	3.7895	3.7895	2.8113	4.2955	2.1510	2.1510	2.7166	2.7166	3.4050	3.4050	4.6530	4.6530	3.8944	5.3786
C2	1.4841		2.5102	2.5102	1.4005	1.4005	3.7895	3.7895	2.4280	2.4280	4.2955	2.8113	2.7166	2.7166	2.1510	2.1510	4.6530	4.6530	3.4050	3.4050	5.3786	3.8944
C3	1.4005	2.5102		2.4025	3.6905	3.0418	1.3898	2.7758	4.8663	4.3946	2.4118	5.1573	1.0831	3.3867	3.9500	2.8085	2.1439	3.8592	5.7827	5.0674	3.3941	6.2157
C4	1.4005	2.5102	2.4025		3.0418	3.6905	2.7758	1.3898	4.3946	4.8663	2.4118	5.1573	3.3867	1.0831	2.8085	3.9500	3.8592	2.1439	5.0674	5.7827	3.3941	6.2157
C5	2.5102	1.4005	3.6905	3.0418		2.4025	4.8663	4.3946	1.3898	2.7758	5.1573	2.4118	3.9500	2.8085	1.0831	3.3867	5.7827	5.0674	2.1439	3.8592	6.2157	3.3941
C6	2.5102	1.4005	3.0418	3.6905	2.4025		4.3946	4.8663	2.7758	1.3898	5.1573	2.4118	2.8085	3.9500	3.3867	1.0831	5.0674	5.7827	3.8592	2.1439	6.2157	3.3941
C7	2.4280	3.7895	1.3898	2.7758	4.8663	4.3946		2.4031	6.1322	5.7651	1.3914	6.5170	2.1425	3.8587	4.9170	4.0573	1.0834	3.3872	6.9895	6.4103	2.1514	7.5842
C8	2.4280	3.7895	2.7758	1.3898	4.3946	4.8663	2.4031		5.7651	6.1322	1.3914	6.5170	3.8587	2.1425	4.0573	4.9170	3.3872	1.0834	6.4103	6.9895	2.1514	7.5842
C9	3.7895	2.4280	4.8663	4.3946	1.3898	2.7758	6.1322	5.7651		2.4031	6.5170	1.3914	4.9170	4.0573	2.1425	3.8587	6.9895	6.4103	1.0834	3.3872	7.5842	2.1514
C10	3.7895	2.4280	4.3946	4.8663	2.7758	1.3898	5.7651	6.1322	2.4031		6.5170	1.3914	4.0573	4.9170	3.8587	2.1425	6.4103	6.9895	3.3872	1.0834	7.5842	2.1514
C11	2.8113	4.2955	2.4118	2.4118	5.1573	5.1573	1.3914	1.3914	6.5170	6.5170		7.1068	3.3894	3.3894	4.9669	4.9669	2.1494	2.1494	7.2647	7.2647	1.0831	8.1899
C12	4.2955	2.8113	5.1573	5.1573	2.4118	2.4118	6.5170	6.5170	1.3914	1.3914	7.1068		4.9669	4.9669	3.3894	3.3894	7.2647	7.2647	2.1494	2.1494	8.1899	1.0831
H13	2.1510	2.7166	1.0831	3.3867	3.9500	2.8085	2.1425	3.8587	4.9170	4.0573	3.3894	4.9669		4.2860	4.4088	2.4110	2.4607	4.9421	5.8875	4.5775	4.2837	5.9624
H14	2.1510	2.7166	3.3867	1.0831	2.8085	3.9500	3.8587	2.1425	4.0573	4.9170	3.3894	4.9669	4.2860		2.4110	4.4088	4.9421	2.4607	4.5775	5.8875	4.2837	5.9624
H15	2.7166	2.1510	3.9500	2.8085	1.0831	3.3867	4.9170	4.0573	2.1425	3.8587	4.9669	3.3894	4.4088	2.4110		4.2860	5.8875	4.5775	2.4607	4.9421	5.9624	4.2837
H16	2.7166	2.1510	2.8085	3.9500	3.3867	1.0831	4.0573	4.9170	3.8587	2.1425	4.9669	3.3894	2.4110	4.4088	4.2860		4.5775	5.8875	4.9421	2.4607	5.9624	4.2837
H17	3.4050	4.6530	2.1439	3.8592	5.7827	5.0674	1.0834	3.3872	6.9895	6.4103	2.1494	7.2647	2.4607	4.9421	5.8875	4.5775		4.2860	7.8738	6.9429	2.4801	8.3058
H18	3.4050	4.6530	3.8592	2.1439	5.0674	5.7827	3.3872	1.0834	6.4103	6.9895	2.1494	7.2647	4.9421	2.4607	4.5775	5.8875	4.2860		6.9429	7.8738	2.4801	8.3058
H19	4.6530	3.4050	5.7827	5.0674	2.1439	3.8592	6.9895	6.4103	1.0834	3.3872	7.2647	2.1494	5.8875	4.5775	2.4607	4.9421	7.8738	6.9429		4.2860	8.3058	2.4801
H20	4.6530	3.4050	5.0674	5.7827	3.8592	2.1439	6.4103	6.9895	3.3872	1.0834	7.2647	2.1494	4.5775	5.8875	4.9421	2.4607	6.9429	7.8738	4.2860		8.3058	2.4801
H21	3.8944	5.3786	3.3941	3.3941	6.2157	6.2157	2.1514	2.1514	7.5842	7.5842	1.0831	8.1899	4.2837	4.2837	5.9624	5.9624	2.4801	2.4801	8.3058	8.3058		9.2730
H22	5.3786	3.8944	6.2157	6.2157	3.3941	3.3941	7.5842	7.5842	2.1514	2.1514	8.1899	1.0831	5.9624	5.9624	4.2837	4.2837	8.3058	8.3058	2.4801	2.4801	9.2730

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.938	C1	C2	C6	120.938
C1	C3	C7	120.950	C1	C3	H13	119.468
C1	C4	C8	120.950	C1	C4	H14	119.468
C2	C1	C3	120.938	C2	C1	C4	120.938
C2	C5	C9	120.950	C2	C5	H15	119.468
C2	C6	C10	120.950	C2	C6	H16	119.468
C3	C1	C4	118.125	C3	C7	C11	120.266
C3	C7	H17	119.676	C4	C8	C11	120.266
C4	C8	H18	119.676	C5	C2	C6	118.125
C5	C9	C12	120.266	C5	C9	H19	119.676
C6	C10	C12	120.266	C6	C10	H20	119.676
C7	C3	H13	119.565	C7	C11	C8	119.442
C7	C11	H21	120.279	C8	C4	H14	119.565
C8	C11	H21	120.279	C9	C5	H15	119.565
C9	C12	C10	119.442	C9	C12	H22	120.279
C10	C6	H16	119.565	C10	C12	H22	120.279
C11	C7	H17	120.056	C11	C8	H18	120.056
C12	C9	H19	120.056	C12	C10	H20	120.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.020
2	C	0.020
3	C	-0.153
4	C	-0.153
5	C	-0.153
6	C	-0.153
7	C	-0.090
8	C	-0.090
9	C	-0.090
10	C	-0.090
11	C	-0.124
12	C	-0.124
13	H	0.130
14	H	0.130
15	H	0.130
16	H	0.130
17	H	0.109
18	H	0.109
19	H	0.109
20	H	0.109
21	H	0.111
22	H	0.111

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	-75.537	0.000	0.000
y	0.000	-64.338	0.000
z	0.000	0.000	-62.735

Traceless
	x	y	z
x	-12.001	0.000	0.000
y	0.000	4.798	0.000
z	0.000	0.000	7.203

Polar
3z²-r²	14.407
x²-y²	-11.199
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	11.535	0.000	0.000
y	0.000	19.391	0.000
z	0.000	0.000	29.697

<r²> (average value of r²) Å²

<r²>	645.180
(<r²>)^1/2	25.400

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)