CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-462.803353
Energy at 298.15K	-462.813241
Nuclear repulsion energy	597.309411

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3099	0.00
2	A	3113	3085	0.00
3	A	3097	3069	0.00
4	A	1599	1585	0.00
5	A	1492	1479	0.00
6	A	1274	1262	0.00
7	A	1173	1162	0.00
8	A	1029	1020	0.00
9	A	989	980	0.00
10	A	940	931	0.00
11	A	824	817	0.00
12	A	736	730	0.00
13	A	403	399	0.00
14	A	306	303	0.00
15	A	68	68	0.00
16	B₁	3127	3098	36.44
17	B₁	3110	3082	19.87
18	B₁	3096	3068	8.29
19	B₁	1604	1590	10.96
20	B₁	1467	1454	29.80
21	B₁	1165	1154	0.51
22	B₁	1039	1030	4.68
23	B₁	999	990	5.30
24	B₁	984	976	0.99
25	B₁	938	929	0.83
26	B₁	823	816	0.64
27	B₁	604	598	7.61
28	B₁	397	393	0.40
29	B₂	3119	3090	49.06
30	B₂	3104	3075	2.35
31	B₂	1568	1554	3.87
32	B₂	1420	1407	8.23
33	B₂	1344	1332	0.03
34	B₂	1277	1266	3.13
35	B₂	1148	1138	0.03
36	B₂	1074	1065	9.95
37	B₂	959	951	0.06
38	B₂	903	895	1.14
39	B₂	769	762	5.58
40	B₂	689	682	9.94
41	B₂	619	613	0.03
42	B₂	538	533	3.00
43	B₂	257	255	0.02
44	B₂	122	121	0.09
45	B₃	3117	3089	8.22
46	B₃	3101	3073	0.01
47	B₃	1584	1569	0.16
48	B₃	1444	1431	1.28
49	B₃	1341	1329	0.02
50	B₃	1302	1291	0.04
51	B₃	1148	1137	0.00
52	B₃	1077	1068	0.88
53	B₃	960	951	0.10
54	B₃	885	877	2.75
55	B₃	728	722	62.35
56	B₃	692	686	69.70
57	B₃	607	602	0.00
58	B₃	484	480	7.98
59	B₃	358	354	0.42
60	B₃	90	89	0.87

Unscaled Zero Point Vibrational Energy (zpe) 38675.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 38323.9 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/6-311G**

A	B	C
0.09478	0.01813	0.01579

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

Geometric Data calculated at PBEPBE/6-311G**

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	-0.404	1.140	1.466
C4	0.404	-1.140	1.466
C5	-0.404	-1.140	-1.466
C6	0.404	1.140	-1.466
C7	-0.404	1.140	2.864
C8	0.404	-1.140	2.864
C9	-0.404	-1.140	-2.864
C10	0.404	1.140	-2.864
C11	0.000	0.000	3.569
C12	0.000	0.000	-3.569
H13	-0.746	2.024	0.924
H14	0.746	-2.024	0.924
H15	-0.746	-2.024	-0.924
H16	0.746	2.024	-0.924
H17	-0.730	2.031	3.405
H18	0.730	-2.031	3.405
H19	-0.730	-2.031	-3.405
H20	0.730	2.031	-3.405
H21	0.000	0.000	4.661
H22	0.000	0.000	-4.661

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	1.4092	1.4092	2.5181	2.5181	2.4417	2.4417	3.8035	3.8035	2.8263	4.3112	2.1651	2.1651	2.7262	2.7262	3.4276	3.4276	4.6756	4.6756	3.9187	5.4036
C2	1.4849		2.5181	2.5181	1.4092	1.4092	3.8035	3.8035	2.4417	2.4417	4.3112	2.8263	2.7262	2.7262	2.1651	2.1651	4.6756	4.6756	3.4276	3.4276	5.4036	3.9187
C3	1.4092	2.5181		2.4180	3.7143	3.0421	1.3973	2.7927	4.8934	4.4049	2.4251	5.1783	1.0928	3.4098	3.9802	2.7964	2.1587	3.8854	5.8217	5.0806	3.4158	6.2458
C4	1.4092	2.5181	2.4180		3.0421	3.7143	2.7927	1.3973	4.4049	4.8934	2.4251	5.1783	3.4098	1.0928	2.7964	3.9802	3.8854	2.1587	5.0806	5.8217	3.4158	6.2458
C5	2.5181	1.4092	3.7143	3.0421		2.4180	4.8934	4.4049	1.3973	2.7927	5.1783	2.4251	3.9802	2.7964	1.0928	3.4098	5.8217	5.0806	2.1587	3.8854	6.2458	3.4158
C6	2.5181	1.4092	3.0421	3.7143	2.4180		4.4049	4.8934	2.7927	1.3973	5.1783	2.4251	2.7964	3.9802	3.4098	1.0928	5.0806	5.8217	3.8854	2.1587	6.2458	3.4158
C7	2.4417	3.8035	1.3973	2.7927	4.8934	4.4049		2.4180	6.1644	5.7842	1.3995	6.5452	2.1593	3.8852	4.9473	4.0562	1.0928	3.4104	7.0328	6.4327	2.1662	7.6215
C8	2.4417	3.8035	2.7927	1.3973	4.4049	4.8934	2.4180		5.7842	6.1644	1.3995	6.5452	3.8852	2.1593	4.0562	4.9473	3.4104	1.0928	6.4327	7.0328	2.1662	7.6215
C9	3.8035	2.4417	4.8934	4.4049	1.3973	2.7927	6.1644	5.7842		2.4180	6.5452	1.3995	4.9473	4.0562	2.1593	3.8852	7.0328	6.4327	1.0928	3.4104	7.6215	2.1662
C10	3.8035	2.4417	4.4049	4.8934	2.7927	1.3973	5.7842	6.1644	2.4180		6.5452	1.3995	4.0562	4.9473	3.8852	2.1593	6.4327	7.0328	3.4104	1.0928	7.6215	2.1662
C11	2.8263	4.3112	2.4251	2.4251	5.1783	5.1783	1.3995	1.3995	6.5452	6.5452		7.1375	3.4130	3.4130	4.9840	4.9840	2.1644	2.1644	7.3003	7.3003	1.0924	8.2299
C12	4.3112	2.8263	5.1783	5.1783	2.4251	2.4251	6.5452	6.5452	1.3995	1.3995	7.1375		4.9840	4.9840	3.4130	3.4130	7.3003	7.3003	2.1644	2.1644	8.2299	1.0924
H13	2.1651	2.7262	1.0928	3.4098	3.9802	2.7964	2.1593	3.8852	4.9473	4.0562	3.4130	4.9840		4.3149	4.4506	2.3754	2.4812	4.9780	5.9321	4.5739	4.3151	5.9875
H14	2.1651	2.7262	3.4098	1.0928	2.7964	3.9802	3.8852	2.1593	4.0562	4.9473	3.4130	4.9840	4.3149		2.3754	4.4506	4.9780	2.4812	4.5739	5.9321	4.3151	5.9875
H15	2.7262	2.1651	3.9802	2.7964	1.0928	3.4098	4.9473	4.0562	2.1593	3.8852	4.9840	3.4130	4.4506	2.3754		4.3149	5.9321	4.5739	2.4812	4.9780	5.9875	4.3151
H16	2.7262	2.1651	2.7964	3.9802	3.4098	1.0928	4.0562	4.9473	3.8852	2.1593	4.9840	3.4130	2.3754	4.4506	4.3149		4.5739	5.9321	4.9780	2.4812	5.9875	4.3151
H17	3.4276	4.6756	2.1587	3.8854	5.8217	5.0806	1.0928	3.4104	7.0328	6.4327	2.1644	7.3003	2.4812	4.9780	5.9321	4.5739		4.3164	7.9299	6.9650	2.4970	8.3501
H18	3.4276	4.6756	3.8854	2.1587	5.0806	5.8217	3.4104	1.0928	6.4327	7.0328	2.1644	7.3003	4.9780	2.4812	4.5739	5.9321	4.3164		6.9650	7.9299	2.4970	8.3501
H19	4.6756	3.4276	5.8217	5.0806	2.1587	3.8854	7.0328	6.4327	1.0928	3.4104	7.3003	2.1644	5.9321	4.5739	2.4812	4.9780	7.9299	6.9650		4.3164	8.3501	2.4970
H20	4.6756	3.4276	5.0806	5.8217	3.8854	2.1587	6.4327	7.0328	3.4104	1.0928	7.3003	2.1644	4.5739	5.9321	4.9780	2.4812	6.9650	7.9299	4.3164		8.3501	2.4970
H21	3.9187	5.4036	3.4158	3.4158	6.2458	6.2458	2.1662	2.1662	7.6215	7.6215	1.0924	8.2299	4.3151	4.3151	5.9875	5.9875	2.4970	2.4970	8.3501	8.3501		9.3224
H22	5.4036	3.9187	6.2458	6.2458	3.4158	3.4158	7.6215	7.6215	2.1662	2.1662	8.2299	1.0924	5.9875	5.9875	4.3151	4.3151	8.3501	8.3501	2.4970	2.4970	9.3224

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.916	C1	C2	C6	120.916
C1	C3	C7	120.917	C1	C3	H13	119.308
C1	C4	C8	120.917	C1	C4	H14	119.308
C2	C1	C3	120.916	C2	C1	C4	120.916
C2	C5	C9	120.917	C2	C5	H15	119.308
C2	C6	C10	120.917	C2	C6	H16	119.308
C3	C1	C4	118.168	C3	C7	C11	120.244
C3	C7	H17	119.701	C4	C8	C11	120.244
C4	C8	H18	119.701	C5	C2	C6	118.168
C5	C9	C12	120.244	C5	C9	H19	119.701
C6	C10	C12	120.244	C6	C10	H20	119.701
C7	C3	H13	119.755	C7	C11	C8	119.509
C7	C11	H21	120.245	C8	C4	H14	119.755
C8	C11	H21	120.245	C9	C5	H15	119.755
C9	C12	C10	119.509	C9	C12	H22	120.245
C10	C6	H16	119.755	C10	C12	H22	120.245
C11	C7	H17	120.052	C11	C8	H18	120.052
C12	C9	H19	120.052	C12	C10	H20	120.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	-0.070
3	C	-0.060
4	C	-0.060
5	C	-0.060
6	C	-0.060
7	C	-0.103
8	C	-0.103
9	C	-0.103
10	C	-0.103
11	C	-0.086
12	C	-0.086
13	H	0.097
14	H	0.097
15	H	0.097
16	H	0.097
17	H	0.096
18	H	0.096
19	H	0.096
20	H	0.096
21	H	0.096
22	H	0.096

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	-75.040	0.000	0.000
y	0.000	-63.439	0.000
z	0.000	0.000	-61.607

Traceless
	x	y	z
x	-12.517	0.000	0.000
y	0.000	4.885	0.000
z	0.000	0.000	7.632

Polar
3z²-r²	15.264
x²-y²	-11.601
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	9.457	0.000	0.000
y	0.000	19.164	0.000
z	0.000	0.000	30.612

<r²> (average value of r²) Å²

<r²>	650.209
(<r²>)^1/2	25.499

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)