CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-463.470614
Energy at 298.15K	-463.480895
HF Energy	-463.470614
Nuclear repulsion energy	600.961303

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3088	0.00
2	A	3179	3076	0.00
3	A	3161	3059	0.00
4	A	1640	1587	0.00
5	A	1541	1491	0.00
6	A	1303	1260	0.00
7	A	1210	1171	0.00
8	A	1055	1020	0.00
9	A	1023	990	0.00
10	A	998	966	0.00
11	A	864	836	0.00
12	A	758	733	0.00
13	A	423	409	0.00
14	A	314	304	0.00
15	A	66	63	0.00
16	B₁	3190	3087	27.82
17	B₁	3175	3072	20.09
18	B₁	3160	3058	7.55
19	B₁	1643	1590	15.67
20	B₁	1521	1471	28.51
21	B₁	1204	1165	0.35
22	B₁	1068	1033	2.69
23	B₁	1031	998	7.13
24	B₁	1014	981	1.14
25	B₁	999	966	0.65
26	B₁	865	837	0.33
27	B₁	626	606	7.14
28	B₁	417	403	0.43
29	B₂	3184	3081	38.56
30	B₂	3169	3066	5.33
31	B₂	1609	1556	3.45
32	B₂	1465	1418	6.51
33	B₂	1362	1318	0.97
34	B₂	1297	1255	1.07
35	B₂	1183	1144	0.02
36	B₂	1102	1066	7.82
37	B₂	1016	983	0.01
38	B₂	952	921	0.95
39	B₂	805	779	6.38
40	B₂	717	694	9.99
41	B₂	642	621	0.09
42	B₂	562	544	2.78
43	B₂	268	259	0.01
44	B₂	128	123	0.11
45	B₃	3181	3078	6.77
46	B₃	3166	3063	0.02
47	B₃	1624	1571	0.20
48	B₃	1493	1445	1.06
49	B₃	1362	1318	0.06
50	B₃	1325	1282	0.05
51	B₃	1182	1144	0.00
52	B₃	1107	1071	0.75
53	B₃	1016	983	0.06
54	B₃	933	903	2.39
55	B₃	761	737	69.14
56	B₃	721	698	63.22
57	B₃	629	609	0.00
58	B₃	503	487	7.90
59	B₃	371	359	0.39
60	B₃	95	92	0.79

Unscaled Zero Point Vibrational Energy (zpe) 39784.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 38491.3 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.09621	0.01830	0.01595

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

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	-0.428	1.122	1.459
C4	0.428	-1.122	1.459
C5	-0.428	-1.122	-1.459
C6	0.428	1.122	-1.459
C7	-0.429	1.122	2.849
C8	0.429	-1.122	2.849
C9	-0.429	-1.122	-2.849
C10	0.429	1.122	-2.849
C11	0.000	0.000	3.550
C12	0.000	0.000	-3.550
H13	-0.781	1.993	0.924
H14	0.781	-1.993	0.924
H15	-0.781	-1.993	-0.924
H16	0.781	1.993	-0.924
H17	-0.772	1.998	3.384
H18	0.772	-1.998	3.384
H19	-0.772	-1.998	-3.384
H20	0.772	1.998	-3.384
H21	0.000	0.000	4.631
H22	0.000	0.000	-4.631

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		1.4849	1.3986	1.3986	2.5079	2.5079	2.4250	2.4250	3.7870	3.7870	2.8072	4.2922	2.1486	2.1486	2.7129	2.7129	3.4009	3.4009	4.6495	4.6495	3.8889	5.3739
C2	1.4849		2.5079	2.5079	1.3986	1.3986	3.7870	3.7870	2.4250	2.4250	4.2922	2.8072	2.7129	2.7129	2.1486	2.1486	4.6495	4.6495	3.4009	3.4009	5.3739	3.8889
C3	1.3986	2.5079		2.4020	3.6815	3.0414	1.3897	2.7754	4.8577	4.3925	2.4109	5.1509	1.0819	3.3845	3.9382	2.8105	2.1427	3.8573	5.7717	5.0663	3.3919	6.2079
C4	1.3986	2.5079	2.4020		3.0414	3.6815	2.7754	1.3897	4.3925	4.8577	2.4109	5.1509	3.3845	1.0819	2.8105	3.9382	3.8573	2.1427	5.0663	5.7717	3.3919	6.2079
C5	2.5079	1.3986	3.6815	3.0414		2.4020	4.8577	4.3925	1.3897	2.7754	5.1509	2.4109	3.9382	2.8105	1.0819	3.3845	5.7717	5.0663	2.1427	3.8573	6.2079	3.3919
C6	2.5079	1.3986	3.0414	3.6815	2.4020		4.3925	4.8577	2.7754	1.3897	5.1509	2.4109	2.8105	3.9382	3.3845	1.0819	5.0663	5.7717	3.8573	2.1427	6.2079	3.3919
C7	2.4250	3.7870	1.3897	2.7754	4.8577	4.3925		2.4027	6.1240	5.7621	1.3908	6.5104	2.1423	3.8571	4.9055	4.0565	1.0820	3.3855	6.9790	6.4081	2.1495	7.5762
C8	2.4250	3.7870	2.7754	1.3897	4.3925	4.8577	2.4027		5.7621	6.1240	1.3908	6.5104	3.8571	2.1423	4.0565	4.9055	3.3855	1.0820	6.4081	6.9790	2.1495	7.5762
C9	3.7870	2.4250	4.8577	4.3925	1.3897	2.7754	6.1240	5.7621		2.4027	6.5104	1.3908	4.9055	4.0565	2.1423	3.8571	6.9790	6.4081	1.0820	3.3855	7.5762	2.1495
C10	3.7870	2.4250	4.3925	4.8577	2.7754	1.3897	5.7621	6.1240	2.4027		6.5104	1.3908	4.0565	4.9055	3.8571	2.1423	6.4081	6.9790	3.3855	1.0820	7.5762	2.1495
C11	2.8072	4.2922	2.4109	2.4109	5.1509	5.1509	1.3908	1.3908	6.5104	6.5104		7.0994	3.3881	3.3881	4.9593	4.9593	2.1479	2.1479	7.2573	7.2573	1.0817	8.1811
C12	4.2922	2.8072	5.1509	5.1509	2.4109	2.4109	6.5104	6.5104	1.3908	1.3908	7.0994		4.9593	4.9593	3.3881	3.3881	7.2573	7.2573	2.1479	2.1479	8.1811	1.0817
H13	2.1486	2.7129	1.0819	3.3845	3.9382	2.8105	2.1423	3.8571	4.9055	4.0565	3.3881	4.9593		4.2819	4.3941	2.4191	2.4608	4.9391	5.8727	4.5794	4.2814	5.9533
H14	2.1486	2.7129	3.3845	1.0819	2.8105	3.9382	3.8571	2.1423	4.0565	4.9055	3.3881	4.9593	4.2819		2.4191	4.3941	4.9391	2.4608	4.5794	5.8727	4.2814	5.9533
H15	2.7129	2.1486	3.9382	2.8105	1.0819	3.3845	4.9055	4.0565	2.1423	3.8571	4.9593	3.3881	4.3941	2.4191		4.2819	5.8727	4.5794	2.4608	4.9391	5.9533	4.2814
H16	2.7129	2.1486	2.8105	3.9382	3.3845	1.0819	4.0565	4.9055	3.8571	2.1423	4.9593	3.3881	2.4191	4.3941	4.2819		4.5794	5.8727	4.9391	2.4608	5.9533	4.2814
H17	3.4009	4.6495	2.1427	3.8573	5.7717	5.0663	1.0820	3.3855	6.9790	6.4081	2.1479	7.2573	2.4608	4.9391	5.8727	4.5794		4.2831	7.8601	6.9427	2.4781	8.2970
H18	3.4009	4.6495	3.8573	2.1427	5.0663	5.7717	3.3855	1.0820	6.4081	6.9790	2.1479	7.2573	4.9391	2.4608	4.5794	5.8727	4.2831		6.9427	7.8601	2.4781	8.2970
H19	4.6495	3.4009	5.7717	5.0663	2.1427	3.8573	6.9790	6.4081	1.0820	3.3855	7.2573	2.1479	5.8727	4.5794	2.4608	4.9391	7.8601	6.9427		4.2831	8.2970	2.4781
H20	4.6495	3.4009	5.0663	5.7717	3.8573	2.1427	6.4081	6.9790	3.3855	1.0820	7.2573	2.1479	4.5794	5.8727	4.9391	2.4608	6.9427	7.8601	4.2831		8.2970	2.4781
H21	3.8889	5.3739	3.3919	3.3919	6.2079	6.2079	2.1495	2.1495	7.5762	7.5762	1.0817	8.1811	4.2814	4.2814	5.9533	5.9533	2.4781	2.4781	8.2970	8.2970		9.2628
H22	5.3739	3.8889	6.2079	6.2079	3.3919	3.3919	7.5762	7.5762	2.1495	2.1495	8.1811	1.0817	5.9533	5.9533	4.2814	4.2814	8.2970	8.2970	2.4781	2.4781	9.2628

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.828	C1	C2	C6	120.828
C1	C3	C7	120.844	C1	C3	H13	119.494
C1	C4	C8	120.844	C1	C4	H14	119.494
C2	C1	C3	120.828	C2	C1	C4	120.828
C2	C5	C9	120.844	C2	C5	H15	119.494
C2	C6	C10	120.844	C2	C6	H16	119.494
C3	C1	C4	118.344	C3	C7	C11	120.239
C3	C7	H17	119.682	C4	C8	C11	120.239
C4	C8	H18	119.682	C5	C2	C6	118.344
C5	C9	C12	120.239	C5	C9	H19	119.682
C6	C10	C12	120.239	C6	C10	H20	119.682
C7	C3	H13	119.651	C7	C11	C8	119.490
C7	C11	H21	120.255	C8	C4	H14	119.651
C8	C11	H21	120.255	C9	C5	H15	119.651
C9	C12	C10	119.490	C9	C12	H22	120.255
C10	C6	H16	119.651	C10	C12	H22	120.255
C11	C7	H17	120.077	C11	C8	H18	120.077
C12	C9	H19	120.077	C12	C10	H20	120.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.466
2	C	1.466
3	C	-0.917
4	C	-0.917
5	C	-0.917
6	C	-0.917
7	C	-0.542
8	C	-0.542
9	C	-0.542
10	C	-0.542
11	C	-0.140
12	C	-0.140
13	H	0.254
14	H	0.254
15	H	0.254
16	H	0.254
17	H	0.341
18	H	0.341
19	H	0.341
20	H	0.341
21	H	0.404
22	H	0.404

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	-75.394	0.000	0.000
y	0.000	-64.700	0.000
z	0.000	0.000	-63.542

Traceless
	x	y	z
x	-11.273	0.000	0.000
y	0.000	4.768	0.000
z	0.000	0.000	6.506

Polar
3z²-r²	13.011
x²-y²	-10.694
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	12.889	0.000	0.000
y	0.000	20.495	0.000
z	0.000	0.000	31.091

<r²> (average value of r²) Å²

<r²>	644.590
(<r²>)^1/2	25.389

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)