CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-462.711946
Energy at 298.15K	-462.721802
Nuclear repulsion energy	596.348214

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3100	0.00
2	A	3129	3086	0.00
3	A	3113	3070	0.00
4	A	1612	1590	0.00
5	A	1504	1483	0.00
6	A	1282	1264	0.00
7	A	1181	1164	0.00
8	A	1035	1021	0.00
9	A	988	974	0.00
10	A	935	922	0.00
11	A	829	818	0.00
12	A	736	726	0.00
13	A	406	400	0.00
14	A	308	303	0.00
15	A	72	71	0.00
16	B₁	3142	3099	37.12
17	B₁	3126	3083	19.28
18	B₁	3112	3069	9.07
19	B₁	1617	1595	11.11
20	B₁	1478	1458	26.90
21	B₁	1171	1155	0.77
22	B₁	1044	1030	3.48
23	B₁	1003	989	3.38
24	B₁	980	967	1.73
25	B₁	932	919	1.04
26	B₁	827	816	0.85
27	B₁	601	593	7.84
28	B₁	399	393	0.34
29	B₂	3134	3091	51.01
30	B₂	3119	3077	1.95
31	B₂	1581	1559	3.43
32	B₂	1430	1410	6.96
33	B₂	1359	1340	0.12
34	B₂	1284	1266	3.92
35	B₂	1154	1138	0.06
36	B₂	1081	1066	7.99
37	B₂	956	943	0.02
38	B₂	901	889	0.77
39	B₂	768	757	4.75
40	B₂	690	680	5.78
41	B₂	618	610	0.02
42	B₂	540	532	1.55
43	B₂	260	256	0.03
44	B₂	124	123	0.05
45	B₃	3132	3090	7.53
46	B₃	3117	3074	0.04
47	B₃	1596	1574	0.09
48	B₃	1454	1435	1.01
49	B₃	1358	1340	0.00
50	B₃	1305	1287	0.07
51	B₃	1153	1137	0.00
52	B₃	1083	1068	0.51
53	B₃	956	943	0.15
54	B₃	884	871	2.60
55	B₃	727	717	64.98
56	B₃	691	682	36.90
57	B₃	606	598	0.00
58	B₃	481	475	4.75
59	B₃	361	356	0.16
60	B₃	91	90	0.60

Unscaled Zero Point Vibrational Energy (zpe) 38847.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 38315.3 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 PBEPBE/6-31G**

A	B	C
0.09445	0.01811	0.01571

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

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

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.743
C2	0.000	0.000	-0.743
C3	-0.383	1.149	1.469
C4	0.383	-1.149	1.469
C5	-0.383	-1.149	-1.469
C6	0.383	1.149	-1.469
C7	-0.382	1.149	2.869
C8	0.382	-1.149	2.869
C9	-0.382	-1.149	-2.869
C10	0.382	1.149	-2.869
C11	0.000	0.000	3.575
C12	0.000	0.000	-3.575
H13	-0.712	2.040	0.926
H14	0.712	-2.040	0.926
H15	-0.712	-2.040	-0.926
H16	0.712	2.040	-0.926
H17	-0.692	2.048	3.410
H18	0.692	-2.048	3.410
H19	-0.692	-2.048	-3.410
H20	0.692	2.048	-3.410
H21	0.000	0.000	4.669
H22	0.000	0.000	-4.669

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		1.4853	1.4120	1.4120	2.5213	2.5213	2.4467	2.4467	3.8090	3.8090	2.8326	4.3180	2.1686	2.1686	2.7300	2.7300	3.4336	3.4336	4.6819	4.6819	3.9267	5.4120
C2	1.4853		2.5213	2.5213	1.4120	1.4120	3.8090	3.8090	2.4467	2.4467	4.3180	2.8326	2.7300	2.7300	2.1686	2.1686	4.6819	4.6819	3.4336	3.4336	5.4120	3.9267
C3	1.4120	2.5213		2.4221	3.7294	3.0358	1.3998	2.7977	4.9085	4.4044	2.4298	5.1874	1.0943	3.4153	4.0015	2.7797	2.1618	3.8920	5.8413	5.0762	3.4220	6.2564
C4	1.4120	2.5213	2.4221		3.0358	3.7294	2.7977	1.3998	4.4044	4.9085	2.4298	5.1874	3.4153	1.0943	2.7797	4.0015	3.8920	2.1618	5.0762	5.8413	3.4220	6.2564
C5	2.5213	1.4120	3.7294	3.0358		2.4221	4.9085	4.4044	1.3998	2.7977	5.1874	2.4298	4.0015	2.7797	1.0943	3.4153	5.8413	5.0762	2.1618	3.8920	6.2564	3.4220
C6	2.5213	1.4120	3.0358	3.7294	2.4221		4.4044	4.9085	2.7977	1.3998	5.1874	2.4298	2.7797	4.0015	3.4153	1.0943	5.0762	5.8413	3.8920	2.1618	6.2564	3.4220
C7	2.4467	3.8090	1.3998	2.7977	4.9085	4.4044		2.4224	6.1804	5.7879	1.4023	6.5567	2.1627	3.8917	4.9677	4.0482	1.0943	3.4166	7.0528	6.4331	2.1702	7.6346
C8	2.4467	3.8090	2.7977	1.3998	4.4044	4.9085	2.4224		5.7879	6.1804	1.4023	6.5567	3.8917	2.1627	4.0482	4.9677	3.4166	1.0943	6.4331	7.0528	2.1702	7.6346
C9	3.8090	2.4467	4.9085	4.4044	1.3998	2.7977	6.1804	5.7879		2.4224	6.5567	1.4023	4.9677	4.0482	2.1627	3.8917	7.0528	6.4331	1.0943	3.4166	7.6346	2.1702
C10	3.8090	2.4467	4.4044	4.9085	2.7977	1.3998	5.7879	6.1804	2.4224		6.5567	1.4023	4.0482	4.9677	3.8917	2.1627	6.4331	7.0528	3.4166	1.0943	7.6346	2.1702
C11	2.8326	4.3180	2.4298	2.4298	5.1874	5.1874	1.4023	1.4023	6.5567	6.5567		7.1506	3.4190	3.4190	4.9928	4.9928	2.1685	2.1685	7.3123	7.3123	1.0940	8.2446
C12	4.3180	2.8326	5.1874	5.1874	2.4298	2.4298	6.5567	6.5567	1.4023	1.4023	7.1506		4.9928	4.9928	3.4190	3.4190	7.3123	7.3123	2.1685	2.1685	8.2446	1.0940
H13	2.1686	2.7300	1.0943	3.4153	4.0015	2.7797	2.1627	3.8917	4.9677	4.0482	3.4190	4.9928		4.3218	4.4810	2.3353	2.4844	4.9860	5.9596	4.5573	4.3225	5.9978
H14	2.1686	2.7300	3.4153	1.0943	2.7797	4.0015	3.8917	2.1627	4.0482	4.9677	3.4190	4.9928	4.3218		2.3353	4.4810	4.9860	2.4844	4.5573	5.9596	4.3225	5.9978
H15	2.7300	2.1686	4.0015	2.7797	1.0943	3.4153	4.9677	4.0482	2.1627	3.8917	4.9928	3.4190	4.4810	2.3353		4.3218	5.9596	4.5573	2.4844	4.9860	5.9978	4.3225
H16	2.7300	2.1686	2.7797	4.0015	3.4153	1.0943	4.0482	4.9677	3.8917	2.1627	4.9928	3.4190	2.3353	4.4810	4.3218		4.5573	5.9596	4.9860	2.4844	5.9978	4.3225
H17	3.4336	4.6819	2.1618	3.8920	5.8413	5.0762	1.0943	3.4166	7.0528	6.4331	2.1685	7.3123	2.4844	4.9860	5.9596	4.5573		4.3244	7.9560	6.9591	2.5022	8.3637
H18	3.4336	4.6819	3.8920	2.1618	5.0762	5.8413	3.4166	1.0943	6.4331	7.0528	2.1685	7.3123	4.9860	2.4844	4.5573	5.9596	4.3244		6.9591	7.9560	2.5022	8.3637
H19	4.6819	3.4336	5.8413	5.0762	2.1618	3.8920	7.0528	6.4331	1.0943	3.4166	7.3123	2.1685	5.9596	4.5573	2.4844	4.9860	7.9560	6.9591		4.3244	8.3637	2.5022
H20	4.6819	3.4336	5.0762	5.8413	3.8920	2.1618	6.4331	7.0528	3.4166	1.0943	7.3123	2.1685	4.5573	5.9596	4.9860	2.4844	6.9591	7.9560	4.3244		8.3637	2.5022
H21	3.9267	5.4120	3.4220	3.4220	6.2564	6.2564	2.1702	2.1702	7.6346	7.6346	1.0940	8.2446	4.3225	4.3225	5.9978	5.9978	2.5022	2.5022	8.3637	8.3637		9.3386
H22	5.4120	3.9267	6.2564	6.2564	3.4220	3.4220	7.6346	7.6346	2.1702	2.1702	8.2446	1.0940	5.9978	5.9978	4.3225	4.3225	8.3637	8.3637	2.5022	2.5022	9.3386

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.945	C1	C2	C6	120.945
C1	C3	C7	120.951	C1	C3	H13	119.279
C1	C4	C8	120.951	C1	C4	H14	119.279
C2	C1	C3	120.945	C2	C1	C4	120.945
C2	C5	C9	120.951	C2	C5	H15	119.279
C2	C6	C10	120.951	C2	C6	H16	119.279
C3	C1	C4	118.110	C3	C7	C11	120.256
C3	C7	H17	119.662	C4	C8	C11	120.256
C4	C8	H18	119.662	C5	C2	C6	118.110
C5	C9	C12	120.256	C5	C9	H19	119.662
C6	C10	C12	120.256	C6	C10	H20	119.662
C7	C3	H13	119.747	C7	C11	C8	119.475
C7	C11	H21	120.263	C8	C4	H14	119.747
C8	C11	H21	120.263	C9	C5	H15	119.747
C9	C12	C10	119.475	C9	C12	H22	120.263
C10	C6	H16	119.747	C10	C12	H22	120.263
C11	C7	H17	120.078	C11	C8	H18	120.078
C12	C9	H19	120.078	C12	C10	H20	120.078

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.056
2	C	0.056
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	C	-0.105
8	C	-0.105
9	C	-0.105
10	C	-0.105
11	C	-0.093
12	C	-0.093
13	H	0.097
14	H	0.097
15	H	0.097
16	H	0.097
17	H	0.098
18	H	0.098
19	H	0.098
20	H	0.098
21	H	0.097
22	H	0.097

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	-73.461	0.000	0.000
y	0.000	-62.441	0.000
z	0.000	0.000	-60.630

Traceless
	x	y	z
x	-11.926	0.000	0.000
y	0.000	4.605	0.000
z	0.000	0.000	7.321

Polar
3z²-r²	14.642
x²-y²	-11.020
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	7.651	0.000	0.000
y	0.000	18.402	0.000
z	0.000	0.000	29.814

<r²> (average value of r²) Å²

<r²>	651.525
(<r²>)^1/2	25.525

All results from a given calculation for C₁₂H₁₀ (biphenyl)

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

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)