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	-462.608526
Energy at 298.15K	-462.618597
Nuclear repulsion energy	594.891261

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	3161	3117	0.00
2	A	3142	3099	0.00
3	A	3124	3081	0.00
4	A	1616	1594	0.00
5	A	1521	1500	0.00
6	A	1298	1280	0.00
7	A	1212	1195	0.00
8	A	1045	1031	0.00
9	A	1010	996	0.00
10	A	959	946	0.00
11	A	847	836	0.00
12	A	750	739	0.00
13	A	414	408	0.00
14	A	313	309	0.00
15	A	72	71	0.00
16	B₁	3159	3116	46.66
17	B₁	3139	3096	30.25
18	B₁	3123	3080	10.03
19	B₁	1620	1598	10.46
20	B₁	1497	1476	33.30
21	B₁	1202	1185	0.81
22	B₁	1057	1042	3.53
23	B₁	1017	1003	5.04
24	B₁	1001	987	0.25
25	B₁	958	944	0.93
26	B₁	847	835	0.79
27	B₁	621	613	6.84
28	B₁	407	401	0.28
29	B₂	3149	3105	66.48
30	B₂	3131	3088	2.64
31	B₂	1585	1563	4.23
32	B₂	1448	1428	8.28
33	B₂	1374	1355	0.01
34	B₂	1318	1299	4.68
35	B₂	1189	1172	0.03
36	B₂	1095	1080	7.58
37	B₂	987	973	0.04
38	B₂	924	911	0.99
39	B₂	788	777	5.87
40	B₂	704	695	7.92
41	B₂	637	629	0.01
42	B₂	552	544	2.08
43	B₂	264	260	0.03
44	B₂	127	125	0.06
45	B₃	3147	3103	9.83
46	B₃	3128	3085	0.03
47	B₃	1599	1576	0.07
48	B₃	1473	1453	1.29
49	B₃	1365	1346	0.00
50	B₃	1346	1327	0.08
51	B₃	1188	1171	0.00
52	B₃	1101	1086	0.37
53	B₃	986	972	0.24
54	B₃	906	893	3.69
55	B₃	744	734	82.52
56	B₃	707	697	58.56
57	B₃	625	616	0.01
58	B₃	490	484	6.23
59	B₃	370	365	0.28
60	B₃	93	92	0.75

Unscaled Zero Point Vibrational Energy (zpe) 39332.9 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 38790.1 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 PBEPBE/6-31G

A	B	C
0.09390	0.01803	0.01562

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	0.744
C2	0.000	0.000	-0.744
C3	-0.379	1.155	1.472
C4	0.379	-1.155	1.472
C5	-0.379	-1.155	-1.472
C6	0.379	1.155	-1.472
C7	-0.378	1.155	2.876
C8	0.378	-1.155	2.876
C9	-0.378	-1.155	-2.876
C10	0.378	1.155	-2.876
C11	0.000	0.000	3.584
C12	0.000	0.000	-3.584
H13	-0.703	2.047	0.929
H14	0.703	-2.047	0.929
H15	-0.703	-2.047	-0.929
H16	0.703	2.047	-0.929
H17	-0.682	2.055	3.418
H18	0.682	-2.055	3.418
H19	-0.682	-2.055	-3.418
H20	0.682	2.055	-3.418
H21	0.000	0.000	4.678
H22	0.000	0.000	-4.678

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		1.4881	1.4164	1.4164	2.5271	2.5271	2.4535	2.4535	3.8181	3.8181	2.8403	4.3284	2.1726	2.1726	2.7360	2.7360	3.4403	3.4403	4.6912	4.6912	3.9339	5.4220
C2	1.4881		2.5271	2.5271	1.4164	1.4164	3.8181	3.8181	2.4535	2.4535	4.3284	2.8403	2.7360	2.7360	2.1726	2.1726	4.6912	4.6912	3.4403	3.4403	5.4220	3.9339
C3	1.4164	2.5271		2.4303	3.7412	3.0395	1.4038	2.8064	4.9226	4.4127	2.4371	5.2000	1.0940	3.4231	4.0152	2.7806	2.1654	3.9004	5.8565	5.0835	3.4287	6.2686
C4	1.4164	2.5271	2.4303		3.0395	3.7412	2.8064	1.4038	4.4127	4.9226	2.4371	5.2000	3.4231	1.0940	2.7806	4.0152	3.9004	2.1654	5.0835	5.8565	3.4287	6.2686
C5	2.5271	1.4164	3.7412	3.0395		2.4303	4.9226	4.4127	1.4038	2.8064	5.2000	2.4371	4.0152	2.7806	1.0940	3.4231	5.8565	5.0835	2.1654	3.9004	6.2686	3.4287
C6	2.5271	1.4164	3.0395	3.7412	2.4303		4.4127	4.9226	2.8064	1.4038	5.2000	2.4371	2.7806	4.0152	3.4231	1.0940	5.0835	5.8565	3.9004	2.1654	6.2686	3.4287
C7	2.4535	3.8181	1.4038	2.8064	4.9226	4.4127		2.4299	6.1976	5.8006	1.4066	6.5732	2.1660	3.9001	4.9835	4.0548	1.0940	3.4233	7.0710	6.4450	2.1736	7.6506
C8	2.4535	3.8181	2.8064	1.4038	4.4127	4.9226	2.4299		5.8006	6.1976	1.4066	6.5732	3.9001	2.1660	4.0548	4.9835	3.4233	1.0940	6.4450	7.0710	2.1736	7.6506
C9	3.8181	2.4535	4.9226	4.4127	1.4038	2.8064	6.1976	5.8006		2.4299	6.5732	1.4066	4.9835	4.0548	2.1660	3.9001	7.0710	6.4450	1.0940	3.4233	7.6506	2.1736
C10	3.8181	2.4535	4.4127	4.9226	2.8064	1.4038	5.8006	6.1976	2.4299		6.5732	1.4066	4.0548	4.9835	3.9001	2.1660	6.4450	7.0710	3.4233	1.0940	7.6506	2.1736
C11	2.8403	4.3284	2.4371	2.4371	5.2000	5.2000	1.4066	1.4066	6.5732	6.5732		7.1686	3.4259	3.4259	5.0057	5.0057	2.1716	2.1716	7.3290	7.3290	1.0936	8.2623
C12	4.3284	2.8403	5.2000	5.2000	2.4371	2.4371	6.5732	6.5732	1.4066	1.4066	7.1686		5.0057	5.0057	3.4259	3.4259	7.3290	7.3290	2.1716	2.1716	8.2623	1.0936
H13	2.1726	2.7360	1.0940	3.4231	4.0152	2.7806	2.1660	3.9001	4.9835	4.0548	3.4259	5.0057		4.3295	4.4966	2.3304	2.4886	4.9941	5.9768	4.5621	4.3290	6.0104
H14	2.1726	2.7360	3.4231	1.0940	2.7806	4.0152	3.9001	2.1660	4.0548	4.9835	3.4259	5.0057	4.3295		2.3304	4.4966	4.9941	2.4886	4.5621	5.9768	4.3290	6.0104
H15	2.7360	2.1726	4.0152	2.7806	1.0940	3.4231	4.9835	4.0548	2.1660	3.9001	5.0057	3.4259	4.4966	2.3304		4.3295	5.9768	4.5621	2.4886	4.9941	6.0104	4.3290
H16	2.7360	2.1726	2.7806	4.0152	3.4231	1.0940	4.0548	4.9835	3.9001	2.1660	5.0057	3.4259	2.3304	4.4966	4.3295		4.5621	5.9768	4.9941	2.4886	6.0104	4.3290
H17	3.4403	4.6912	2.1654	3.9004	5.8565	5.0835	1.0940	3.4233	7.0710	6.4450	2.1716	7.3290	2.4886	4.9941	5.9768	4.5621		4.3304	7.9756	6.9700	2.5053	8.3801
H18	3.4403	4.6912	3.9004	2.1654	5.0835	5.8565	3.4233	1.0940	6.4450	7.0710	2.1716	7.3290	4.9941	2.4886	4.5621	5.9768	4.3304		6.9700	7.9756	2.5053	8.3801
H19	4.6912	3.4403	5.8565	5.0835	2.1654	3.9004	7.0710	6.4450	1.0940	3.4233	7.3290	2.1716	5.9768	4.5621	2.4886	4.9941	7.9756	6.9700		4.3304	8.3801	2.5053
H20	4.6912	3.4403	5.0835	5.8565	3.9004	2.1654	6.4450	7.0710	3.4233	1.0940	7.3290	2.1716	4.5621	5.9768	4.9941	2.4886	6.9700	7.9756	4.3304		8.3801	2.5053
H21	3.9339	5.4220	3.4287	3.4287	6.2686	6.2686	2.1736	2.1736	7.6506	7.6506	1.0936	8.2623	4.3290	4.3290	6.0104	6.0104	2.5053	2.5053	8.3801	8.3801		9.3559
H22	5.4220	3.9339	6.2686	6.2686	3.4287	3.4287	7.6506	7.6506	2.1736	2.1736	8.2623	1.0936	6.0104	6.0104	4.3290	4.3290	8.3801	8.3801	2.5053	2.5053	9.3559

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.917	C1	C2	C6	120.917
C1	C3	C7	120.910	C1	C3	H13	119.320
C1	C4	C8	120.910	C1	C4	H14	119.320
C2	C1	C3	120.917	C2	C1	C4	120.917
C2	C5	C9	120.910	C2	C5	H15	119.320
C2	C6	C10	120.910	C2	C6	H16	119.320
C3	C1	C4	118.167	C3	C7	C11	120.262
C3	C7	H17	119.691	C4	C8	C11	120.262
C4	C8	H18	119.691	C5	C2	C6	118.167
C5	C9	C12	120.262	C5	C9	H19	119.691
C6	C10	C12	120.262	C6	C10	H20	119.691
C7	C3	H13	119.747	C7	C11	C8	119.488
C7	C11	H21	120.256	C8	C4	H14	119.747
C8	C11	H21	120.256	C9	C5	H15	119.747
C9	C12	C10	119.488	C9	C12	H22	120.256
C10	C6	H16	119.747	C10	C12	H22	120.256
C11	C7	H17	120.043	C11	C8	H18	120.043
C12	C9	H19	120.043	C12	C10	H20	120.043

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.018
2	C	0.018
3	C	-0.141
4	C	-0.141
5	C	-0.141
6	C	-0.141
7	C	-0.149
8	C	-0.149
9	C	-0.149
10	C	-0.149
11	C	-0.126
12	C	-0.126
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.137
18	H	0.137
19	H	0.137
20	H	0.137
21	H	0.136
22	H	0.136

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	-74.219	0.000	0.000
y	0.000	-62.533	0.000
z	0.000	0.000	-60.758

Traceless
	x	y	z
x	-12.574	0.000	0.000
y	0.000	4.956	0.000
z	0.000	0.000	7.618

Polar
3z²-r²	15.236
x²-y²	-11.686
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	7.008	0.000	0.000
y	0.000	18.088	0.000
z	0.000	0.000	29.225

<r²> (average value of r²) Å²

<r²>	654.676
(<r²>)^1/2	25.587

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)