CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-462.789008
Energy at 298.15K	-462.799183
Nuclear repulsion energy	600.459169

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3079	0.00
2	A	3223	3065	0.00
3	A	3207	3050	0.00
4	A	1687	1604	0.00
5	A	1568	1491	0.00
6	A	1331	1266	0.00
7	A	1223	1163	0.00
8	A	1072	1020	0.00
9	A	1024	973	0.00
10	A	979	931	0.00
11	A	865	823	0.00
12	A	762	724	0.00
13	A	422	402	0.00
14	A	316	301	0.00
15	A	73	69	0.00
16	B₁	3237	3079	40.81
17	B₁	3220	3062	17.04
18	B₁	3206	3049	11.36
19	B₁	1687	1605	11.62
20	B₁	1539	1463	33.42
21	B₁	1214	1155	0.78
22	B₁	1083	1030	3.68
23	B₁	1039	988	3.31
24	B₁	1016	966	1.88
25	B₁	976	928	0.78
26	B₁	864	821	0.56
27	B₁	622	591	7.95
28	B₁	415	395	0.33
29	B₂	3228	3070	51.98
30	B₂	3213	3055	1.87
31	B₂	1651	1570	4.09
32	B₂	1485	1412	9.47
33	B₂	1391	1323	0.09
34	B₂	1329	1264	3.53
35	B₂	1194	1136	0.06
36	B₂	1120	1065	8.11
37	B₂	1003	954	0.05
38	B₂	944	897	0.96
39	B₂	800	761	6.04
40	B₂	716	681	7.08
41	B₂	639	608	0.03
42	B₂	560	533	1.98
43	B₂	270	257	0.04
44	B₂	127	121	0.07
45	B₃	3226	3068	8.19
46	B₃	3210	3053	0.04
47	B₃	1668	1586	0.10
48	B₃	1514	1440	1.39
49	B₃	1382	1314	0.01
50	B₃	1359	1293	0.04
51	B₃	1194	1135	0.00
52	B₃	1122	1067	0.48
53	B₃	1002	953	0.22
54	B₃	925	880	3.10
55	B₃	758	720	78.26
56	B₃	718	683	41.92
57	B₃	627	596	0.00
58	B₃	501	477	5.66
59	B₃	373	354	0.15
60	B₃	95	91	0.72

Unscaled Zero Point Vibrational Energy (zpe) 40225.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 38254.3 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 HSEh1PBE/6-31G*

A	B	C
0.09580	0.01833	0.01594

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.740
C2	0.000	0.000	-0.740
C3	-0.393	1.136	1.459
C4	0.393	-1.136	1.459
C5	-0.393	-1.136	-1.459
C6	0.393	1.136	-1.459
C7	-0.393	1.137	2.849
C8	0.393	-1.137	2.849
C9	-0.393	-1.137	-2.849
C10	0.393	1.137	-2.849
C11	0.000	0.000	3.551
C12	0.000	0.000	-3.551
H13	-0.729	2.018	0.919
H14	0.729	-2.018	0.919
H15	-0.729	-2.018	-0.919
H16	0.729	2.018	-0.919
H17	-0.710	2.026	3.387
H18	0.710	-2.026	3.387
H19	-0.710	-2.026	-3.387
H20	0.710	2.026	-3.387
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		1.4791	1.4010	1.4010	2.5057	2.5057	2.4284	2.4284	3.7849	3.7849	2.8113	4.2904	2.1531	2.1531	2.7121	2.7121	3.4085	3.4085	4.6516	4.6516	3.8978	5.3769
C2	1.4791		2.5057	2.5057	1.4010	1.4010	3.7849	3.7849	2.4284	2.4284	4.2904	2.8113	2.7121	2.7121	2.1531	2.1531	4.6516	4.6516	3.4085	3.4085	5.3769	3.8978
C3	1.4010	2.5057		2.4045	3.6981	3.0219	1.3904	2.7780	4.8708	4.3793	2.4129	5.1520	1.0868	3.3909	3.9645	2.7736	2.1471	3.8646	5.7949	5.0488	3.3983	6.2136
C4	1.4010	2.5057	2.4045		3.0219	3.6981	2.7780	1.3904	4.3793	4.8708	2.4129	5.1520	3.3909	1.0868	2.7736	3.9645	3.8646	2.1471	5.0488	5.7949	3.3983	6.2136
C5	2.5057	1.4010	3.6981	3.0219		2.4045	4.8708	4.3793	1.3904	2.7780	5.1520	2.4129	3.9645	2.7736	1.0868	3.3909	5.7949	5.0488	2.1471	3.8646	6.2136	3.3983
C6	2.5057	1.4010	3.0219	3.6981	2.4045		4.3793	4.8708	2.7780	1.3904	5.1520	2.4129	2.7736	3.9645	3.3909	1.0868	5.0488	5.7949	3.8646	2.1471	6.2136	3.3983
C7	2.4284	3.7849	1.3904	2.7780	4.8708	4.3793		2.4055	6.1351	5.7524	1.3925	6.5121	2.1478	3.8645	4.9262	4.0297	1.0867	3.3928	6.9994	6.3951	2.1550	7.5825
C8	2.4284	3.7849	2.7780	1.3904	4.3793	4.8708	2.4055		5.7524	6.1351	1.3925	6.5121	3.8645	2.1478	4.0297	4.9262	3.3928	1.0867	6.3951	6.9994	2.1550	7.5825
C9	3.7849	2.4284	4.8708	4.3793	1.3904	2.7780	6.1351	5.7524		2.4055	6.5121	1.3925	4.9262	4.0297	2.1478	3.8645	6.9994	6.3951	1.0867	3.3928	7.5825	2.1550
C10	3.7849	2.4284	4.3793	4.8708	2.7780	1.3904	5.7524	6.1351	2.4055		6.5121	1.3925	4.0297	4.9262	3.8645	2.1478	6.3951	6.9994	3.3928	1.0867	7.5825	2.1550
C11	2.8113	4.2904	2.4129	2.4129	5.1520	5.1520	1.3925	1.3925	6.5121	6.5121		7.1018	3.3953	3.3953	4.9586	4.9586	2.1534	2.1534	7.2624	7.2624	1.0864	8.1882
C12	4.2904	2.8113	5.1520	5.1520	2.4129	2.4129	6.5121	6.5121	1.3925	1.3925	7.1018		4.9586	4.9586	3.3953	3.3953	7.2624	7.2624	2.1534	2.1534	8.1882	1.0864
H13	2.1531	2.7121	1.0868	3.3909	3.9645	2.7736	2.1478	3.8645	4.9262	4.0297	3.3953	4.9586		4.2911	4.4352	2.3464	2.4674	4.9512	5.9076	4.5404	4.2925	5.9566
H14	2.1531	2.7121	3.3909	1.0868	2.7736	3.9645	3.8645	2.1478	4.0297	4.9262	3.3953	4.9586	4.2911		2.3464	4.4352	4.9512	2.4674	4.5404	5.9076	4.2925	5.9566
H15	2.7121	2.1531	3.9645	2.7736	1.0868	3.3909	4.9262	4.0297	2.1478	3.8645	4.9586	3.3953	4.4352	2.3464		4.2911	5.9076	4.5404	2.4674	4.9512	5.9566	4.2925
H16	2.7121	2.1531	2.7736	3.9645	3.3909	1.0868	4.0297	4.9262	3.8645	2.1478	4.9586	3.3953	2.3464	4.4352	4.2911		4.5404	5.9076	4.9512	2.4674	5.9566	4.2925
H17	3.4085	4.6516	2.1471	3.8646	5.7949	5.0488	1.0867	3.3928	6.9994	6.3951	2.1534	7.2624	2.4674	4.9512	5.9076	4.5404		4.2943	7.8933	6.9210	2.4848	8.3064
H18	3.4085	4.6516	3.8646	2.1471	5.0488	5.7949	3.3928	1.0867	6.3951	6.9994	2.1534	7.2624	4.9512	2.4674	4.5404	5.9076	4.2943		6.9210	7.8933	2.4848	8.3064
H19	4.6516	3.4085	5.7949	5.0488	2.1471	3.8646	6.9994	6.3951	1.0867	3.3928	7.2624	2.1534	5.9076	4.5404	2.4674	4.9512	7.8933	6.9210		4.2943	8.3064	2.4848
H20	4.6516	3.4085	5.0488	5.7949	3.8646	2.1471	6.3951	6.9994	3.3928	1.0867	7.2624	2.1534	4.5404	5.9076	4.9512	2.4674	6.9210	7.8933	4.2943		8.3064	2.4848
H21	3.8978	5.3769	3.3983	3.3983	6.2136	6.2136	2.1550	2.1550	7.5825	7.5825	1.0864	8.1882	4.2925	4.2925	5.9566	5.9566	2.4848	2.4848	8.3064	8.3064		9.2746
H22	5.3769	3.8978	6.2136	6.2136	3.3983	3.3983	7.5825	7.5825	2.1550	2.1550	8.1882	1.0864	5.9566	5.9566	4.2925	4.2925	8.3064	8.3064	2.4848	2.4848	9.2746

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.891	C1	C2	C6	120.891
C1	C3	C7	120.913	C1	C3	H13	119.331
C1	C4	C8	120.913	C1	C4	H14	119.331
C2	C1	C3	120.891	C2	C1	C4	120.891
C2	C5	C9	120.913	C2	C5	H15	119.331
C2	C6	C10	120.913	C2	C6	H16	119.331
C3	C1	C4	118.217	C3	C7	C11	120.238
C3	C7	H17	119.671	C4	C8	C11	120.238
C4	C8	H18	119.671	C5	C2	C6	118.217
C5	C9	C12	120.238	C5	C9	H19	119.671
C6	C10	C12	120.238	C6	C10	H20	119.671
C7	C3	H13	119.734	C7	C11	C8	119.481
C7	C11	H21	120.259	C8	C4	H14	119.734
C8	C11	H21	120.259	C9	C5	H15	119.734
C9	C12	C10	119.481	C9	C12	H22	120.259
C10	C6	H16	119.734	C10	C12	H22	120.259
C11	C7	H17	120.088	C11	C8	H18	120.088
C12	C9	H19	120.088	C12	C10	H20	120.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.062
2	C	0.062
3	C	-0.197
4	C	-0.197
5	C	-0.197
6	C	-0.197
7	C	-0.172
8	C	-0.172
9	C	-0.172
10	C	-0.172
11	C	-0.163
12	C	-0.163
13	H	0.169
14	H	0.169
15	H	0.169
16	H	0.169
17	H	0.167
18	H	0.167
19	H	0.167
20	H	0.167
21	H	0.166
22	H	0.166

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	-73.655	0.000	0.000
y	0.000	-61.950	0.000
z	0.000	0.000	-59.959

Traceless
	x	y	z
x	-12.700	0.000	0.000
y	0.000	4.858	0.000
z	0.000	0.000	7.843

Polar
3z²-r²	15.686
x²-y²	-11.705
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	7.520	0.000	0.000
y	0.000	17.666	0.000
z	0.000	0.000	27.934

<r²> (average value of r²) Å²

<r²>	643.027
(<r²>)^1/2	25.358

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)