CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-462.726546
Energy at 298.15K	-462.736411
Nuclear repulsion energy	597.385060

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3103	0.00
2	A	3121	3089	0.00
3	A	3105	3073	0.00
4	A	1597	1580	0.00
5	A	1493	1477	0.00
6	A	1278	1265	0.00
7	A	1175	1163	0.00
8	A	1031	1020	0.00
9	A	985	975	0.00
10	A	925	915	0.00
11	A	836	827	0.00
12	A	732	725	0.00
13	A	405	401	0.00
14	A	307	304	0.00
15	A	72	71	0.00
16	B₁	3135	3102	32.60
17	B₁	3118	3086	16.70
18	B₁	3104	3072	9.40
19	B₁	1602	1586	10.70
20	B₁	1466	1451	28.65
21	B₁	1165	1153	0.79
22	B₁	1039	1029	2.84
23	B₁	1000	990	3.50
24	B₁	979	969	1.61
25	B₁	921	911	1.16
26	B₁	833	824	0.98
27	B₁	597	591	7.71
28	B₁	397	393	0.36
29	B₂	3126	3094	46.00
30	B₂	3111	3079	1.68
31	B₂	1566	1550	3.68
32	B₂	1417	1402	8.21
33	B₂	1347	1333	0.14
34	B₂	1275	1262	4.29
35	B₂	1146	1135	0.04
36	B₂	1075	1064	7.35
37	B₂	952	942	0.16
38	B₂	904	895	0.89
39	B₂	775	767	4.51
40	B₂	694	687	5.31
41	B₂	614	607	0.03
42	B₂	541	535	1.47
43	B₂	259	256	0.02
44	B₂	124	122	0.05
45	B₃	3125	3092	6.74
46	B₃	3108	3076	0.03
47	B₃	1581	1564	0.11
48	B₃	1442	1427	1.25
49	B₃	1345	1331	0.00
50	B₃	1294	1280	0.11
51	B₃	1145	1134	0.00
52	B₃	1077	1066	0.60
53	B₃	951	941	0.27
54	B₃	885	876	2.07
55	B₃	734	726	54.92
56	B₃	695	688	36.71
57	B₃	602	596	0.00
58	B₃	480	475	4.57
59	B₃	360	357	0.12
60	B₃	91	90	0.53

Unscaled Zero Point Vibrational Energy (zpe) 38695.1 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 38296.6 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(2df,p)

A	B	C
0.09481	0.01817	0.01576

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.741
C2	0.000	0.000	-0.741
C3	-0.382	1.147	1.466
C4	0.382	-1.147	1.466
C5	-0.382	-1.147	-1.466
C6	0.382	1.147	-1.466
C7	-0.382	1.147	2.864
C8	0.382	-1.147	2.864
C9	-0.382	-1.147	-2.864
C10	0.382	1.147	-2.864
C11	0.000	0.000	3.569
C12	0.000	0.000	-3.569
H13	-0.709	2.038	0.923
H14	0.709	-2.038	0.923
H15	-0.709	-2.038	-0.923
H16	0.709	2.038	-0.923
H17	-0.691	2.046	3.404
H18	0.691	-2.046	3.404
H19	-0.691	-2.046	-3.404
H20	0.691	2.046	-3.404
H21	0.000	0.000	4.662
H22	0.000	0.000	-4.662

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		1.4825	1.4093	1.4093	2.5168	2.5168	2.4425	2.4425	3.8022	3.8022	2.8280	4.3105	2.1650	2.1650	2.7249	2.7249	3.4285	3.4285	4.6743	4.6743	3.9211	5.4036
C2	1.4825		2.5168	2.5168	1.4093	1.4093	3.8022	3.8022	2.4425	2.4425	4.3105	2.8280	2.7249	2.7249	2.1650	2.1650	4.6743	4.6743	3.4285	3.4285	5.4036	3.9211
C3	1.4093	2.5168		2.4169	3.7229	3.0305	1.3973	2.7921	4.9000	4.3969	2.4254	5.1786	1.0935	3.4093	3.9947	2.7737	2.1587	3.8856	5.8320	5.0678	3.4168	6.2468
C4	1.4093	2.5168	2.4169		3.0305	3.7229	2.7921	1.3973	4.3969	4.9000	2.4254	5.1786	3.4093	1.0935	2.7737	3.9947	3.8856	2.1587	5.0678	5.8320	3.4168	6.2468
C5	2.5168	1.4093	3.7229	3.0305		2.4169	4.9000	4.3969	1.3973	2.7921	5.1786	2.4254	3.9947	2.7737	1.0935	3.4093	5.8320	5.0678	2.1587	3.8856	6.2468	3.4168
C6	2.5168	1.4093	3.0305	3.7229	2.4169		4.3969	4.9000	2.7921	1.3973	5.1786	2.4254	2.7737	3.9947	3.4093	1.0935	5.0678	5.8320	3.8856	2.1587	6.2468	3.4168
C7	2.4425	3.8022	1.3973	2.7921	4.9000	4.3969		2.4178	6.1696	5.7780	1.3998	6.5455	2.1598	3.8853	4.9588	4.0403	1.0935	3.4113	7.0411	6.4224	2.1672	7.6225
C8	2.4425	3.8022	2.7921	1.3973	4.3969	4.9000	2.4178		5.7780	6.1696	1.3998	6.5455	3.8853	2.1598	4.0403	4.9588	3.4113	1.0935	6.4224	7.0411	2.1672	7.6225
C9	3.8022	2.4425	4.9000	4.3969	1.3973	2.7921	6.1696	5.7780		2.4178	6.5455	1.3998	4.9588	4.0403	2.1598	3.8853	7.0411	6.4224	1.0935	3.4113	7.6225	2.1672
C10	3.8022	2.4425	4.3969	4.9000	2.7921	1.3973	5.7780	6.1696	2.4178		6.5455	1.3998	4.0403	4.9588	3.8853	2.1598	6.4224	7.0411	3.4113	1.0935	7.6225	2.1672
C11	2.8280	4.3105	2.4254	2.4254	5.1786	5.1786	1.3998	1.3998	6.5455	6.5455		7.1386	3.4139	3.4139	4.9838	4.9838	2.1656	2.1656	7.3003	7.3003	1.0931	8.2317
C12	4.3105	2.8280	5.1786	5.1786	2.4254	2.4254	6.5455	6.5455	1.3998	1.3998	7.1386		4.9838	4.9838	3.4139	3.4139	7.3003	7.3003	2.1656	2.1656	8.2317	1.0931
H13	2.1650	2.7249	1.0935	3.4093	3.9947	2.7737	2.1598	3.8853	4.9588	4.0403	3.4139	4.9838		4.3147	4.4742	2.3279	2.4811	4.9788	5.9502	4.5484	4.3168	5.9879
H14	2.1650	2.7249	3.4093	1.0935	2.7737	3.9947	3.8853	2.1598	4.0403	4.9588	3.4139	4.9838	4.3147		2.3279	4.4742	4.9788	2.4811	4.5484	5.9502	4.3168	5.9879
H15	2.7249	2.1650	3.9947	2.7737	1.0935	3.4093	4.9588	4.0403	2.1598	3.8853	4.9838	3.4139	4.4742	2.3279		4.3147	5.9502	4.5484	2.4811	4.9788	5.9879	4.3168
H16	2.7249	2.1650	2.7737	3.9947	3.4093	1.0935	4.0403	4.9588	3.8853	2.1598	4.9838	3.4139	2.3279	4.4742	4.3147		4.5484	5.9502	4.9788	2.4811	5.9879	4.3168
H17	3.4285	4.6743	2.1587	3.8856	5.8320	5.0678	1.0935	3.4113	7.0411	6.4224	2.1656	7.3003	2.4811	4.9788	5.9502	4.5484		4.3186	7.9436	6.9475	2.4991	8.3507
H18	3.4285	4.6743	3.8856	2.1587	5.0678	5.8320	3.4113	1.0935	6.4224	7.0411	2.1656	7.3003	4.9788	2.4811	4.5484	5.9502	4.3186		6.9475	7.9436	2.4991	8.3507
H19	4.6743	3.4285	5.8320	5.0678	2.1587	3.8856	7.0411	6.4224	1.0935	3.4113	7.3003	2.1656	5.9502	4.5484	2.4811	4.9788	7.9436	6.9475		4.3186	8.3507	2.4991
H20	4.6743	3.4285	5.0678	5.8320	3.8856	2.1587	6.4224	7.0411	3.4113	1.0935	7.3003	2.1656	4.5484	5.9502	4.9788	2.4811	6.9475	7.9436	4.3186		8.3507	2.4991
H21	3.9211	5.4036	3.4168	3.4168	6.2468	6.2468	2.1672	2.1672	7.6225	7.6225	1.0931	8.2317	4.3168	4.3168	5.9879	5.9879	2.4991	2.4991	8.3507	8.3507		9.3248
H22	5.4036	3.9211	6.2468	6.2468	3.4168	3.4168	7.6225	7.6225	2.1672	2.1672	8.2317	1.0931	5.9879	5.9879	4.3168	4.3168	8.3507	8.3507	2.4991	2.4991	9.3248

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.966	C1	C2	C6	120.966
C1	C3	C7	120.984	C1	C3	H13	119.237
C1	C4	C8	120.984	C1	C4	H14	119.237
C2	C1	C3	120.966	C2	C1	C4	120.966
C2	C5	C9	120.984	C2	C5	H15	119.237
C2	C6	C10	120.984	C2	C6	H16	119.237
C3	C1	C4	118.068	C3	C7	C11	120.254
C3	C7	H17	119.653	C4	C8	C11	120.254
C4	C8	H18	119.653	C5	C2	C6	118.068
C5	C9	C12	120.254	C5	C9	H19	119.653
C6	C10	C12	120.254	C6	C10	H20	119.653
C7	C3	H13	119.756	C7	C11	C8	119.457
C7	C11	H21	120.272	C8	C4	H14	119.756
C8	C11	H21	120.272	C9	C5	H15	119.756
C9	C12	C10	119.457	C9	C12	H22	120.272
C10	C6	H16	119.756	C10	C12	H22	120.272
C11	C7	H17	120.091	C11	C8	H18	120.091
C12	C9	H19	120.091	C12	C10	H20	120.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.232
2	C	0.232
3	C	-0.209
4	C	-0.209
5	C	-0.209
6	C	-0.209
7	C	-0.098
8	C	-0.098
9	C	-0.098
10	C	-0.098
11	C	-0.126
12	C	-0.126
13	H	0.102
14	H	0.102
15	H	0.102
16	H	0.102
17	H	0.101
18	H	0.101
19	H	0.101
20	H	0.101
21	H	0.102
22	H	0.102

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	-72.943	0.000	0.000
y	0.000	-62.705	0.000
z	0.000	0.000	-61.044

Traceless
	x	y	z
x	-11.069	0.000	0.000
y	0.000	4.289	0.000
z	0.000	0.000	6.780

Polar
3z²-r²	13.560
x²-y²	-10.239
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	8.757	0.000	0.000
y	0.000	18.745	0.000
z	0.000	0.000	30.206

<r²> (average value of r²) Å²

<r²>	649.476
(<r²>)^1/2	25.485

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: PBEPBE/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)