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	-462.696946
Energy at 298.15K	-462.706764
Nuclear repulsion energy	596.237570

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	3098	0.00
2	A	3128	3084	0.00
3	A	3112	3068	0.00
4	A	1616	1592	0.00
5	A	1510	1489	0.00
6	A	1284	1266	0.00
7	A	1188	1171	0.00
8	A	1038	1023	0.00
9	A	990	976	0.00
10	A	929	916	0.00
11	A	829	817	0.00
12	A	737	726	0.00
13	A	406	401	0.00
14	A	308	303	0.00
15	A	72	71	0.00
16	B₁	3142	3097	42.22
17	B₁	3125	3080	22.90
18	B₁	3111	3067	9.41
19	B₁	1620	1597	10.81
20	B₁	1486	1464	26.48
21	B₁	1178	1161	0.71
22	B₁	1047	1032	3.28
23	B₁	1004	990	3.34
24	B₁	983	969	1.74
25	B₁	926	913	0.99
26	B₁	827	815	0.79
27	B₁	602	593	8.00
28	B₁	399	393	0.35
29	B₂	3134	3089	57.71
30	B₂	3119	3074	2.76
31	B₂	1584	1562	3.49
32	B₂	1435	1415	7.02
33	B₂	1362	1342	0.04
34	B₂	1292	1273	4.00
35	B₂	1160	1143	0.05
36	B₂	1085	1069	7.60
37	B₂	954	940	0.04
38	B₂	899	886	0.85
39	B₂	768	757	5.03
40	B₂	690	680	6.05
41	B₂	619	610	0.03
42	B₂	540	532	1.62
43	B₂	260	256	0.03
44	B₂	124	123	0.05
45	B₃	3132	3087	8.67
46	B₃	3116	3071	0.03
47	B₃	1599	1576	0.08
48	B₃	1461	1440	1.01
49	B₃	1360	1340	0.00
50	B₃	1313	1295	0.07
51	B₃	1159	1142	0.00
52	B₃	1087	1072	0.45
53	B₃	953	940	0.19
54	B₃	882	869	2.77
55	B₃	727	717	68.44
56	B₃	691	681	38.25
57	B₃	607	599	0.00
58	B₃	482	475	4.82
59	B₃	362	356	0.14
60	B₃	91	90	0.63

Unscaled Zero Point Vibrational Energy (zpe) 38891.8 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 38335.7 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
0.09443	0.01810	0.01570

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	-0.384	1.149	1.469
C4	0.384	-1.149	1.469
C5	-0.384	-1.149	-1.469
C6	0.384	1.149	-1.469
C7	-0.383	1.149	2.869
C8	0.383	-1.149	2.869
C9	-0.383	-1.149	-2.869
C10	0.383	1.149	-2.869
C11	0.000	0.000	3.576
C12	0.000	0.000	-3.576
H13	-0.713	2.041	0.926
H14	0.713	-2.041	0.926
H15	-0.713	-2.041	-0.926
H16	0.713	2.041	-0.926
H17	-0.694	2.049	3.411
H18	0.694	-2.049	3.411
H19	-0.694	-2.049	-3.411
H20	0.694	2.049	-3.411
H21	0.000	0.000	4.671
H22	0.000	0.000	-4.671

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		1.4854	1.4121	1.4121	2.5216	2.5216	2.4472	2.4472	3.8095	3.8095	2.8333	4.3187	2.1695	2.1695	2.7308	2.7308	3.4347	3.4347	4.6829	4.6829	3.9282	5.4135
C2	1.4854		2.5216	2.5216	1.4121	1.4121	3.8095	3.8095	2.4472	2.4472	4.3187	2.8333	2.7308	2.7308	2.1695	2.1695	4.6829	4.6829	3.4347	3.4347	5.4135	3.9282
C3	1.4121	2.5216		2.4220	3.7296	3.0367	1.4000	2.7978	4.9090	4.4054	2.4302	5.1883	1.0951	3.4161	4.0020	2.7812	2.1625	3.8929	5.8423	5.0777	3.4232	6.2582
C4	1.4121	2.5216	2.4220		3.0367	3.7296	2.7978	1.4000	4.4054	4.9090	2.4302	5.1883	3.4161	1.0951	2.7812	4.0020	3.8929	2.1625	5.0777	5.8423	3.4232	6.2582
C5	2.5216	1.4121	3.7296	3.0367		2.4220	4.9090	4.4054	1.4000	2.7978	5.1883	2.4302	4.0020	2.7812	1.0951	3.4161	5.8423	5.0777	2.1625	3.8929	6.2582	3.4232
C6	2.5216	1.4121	3.0367	3.7296	2.4220		4.4054	4.9090	2.7978	1.4000	5.1883	2.4302	2.7812	4.0020	3.4161	1.0951	5.0777	5.8423	3.8929	2.1625	6.2582	3.4232
C7	2.4472	3.8095	1.4000	2.7978	4.9090	4.4054		2.4226	6.1812	5.7891	1.4025	6.5579	2.1632	3.8926	4.9684	4.0496	1.0952	3.4177	7.0540	6.4346	2.1711	7.6366
C8	2.4472	3.8095	2.7978	1.4000	4.4054	4.9090	2.4226		5.7891	6.1812	1.4025	6.5579	3.8926	2.1632	4.0496	4.9684	3.4177	1.0952	6.4346	7.0540	2.1711	7.6366
C9	3.8095	2.4472	4.9090	4.4054	1.4000	2.7978	6.1812	5.7891		2.4226	6.5579	1.4025	4.9684	4.0496	2.1632	3.8926	7.0540	6.4346	1.0952	3.4177	7.6366	2.1711
C10	3.8095	2.4472	4.4054	4.9090	2.7978	1.4000	5.7891	6.1812	2.4226		6.5579	1.4025	4.0496	4.9684	3.8926	2.1632	6.4346	7.0540	3.4177	1.0952	7.6366	2.1711
C11	2.8333	4.3187	2.4302	2.4302	5.1883	5.1883	1.4025	1.4025	6.5579	6.5579		7.1519	3.4199	3.4199	4.9940	4.9940	2.1695	2.1695	7.3138	7.3138	1.0949	8.2468
C12	4.3187	2.8333	5.1883	5.1883	2.4302	2.4302	6.5579	6.5579	1.4025	1.4025	7.1519		4.9940	4.9940	3.4199	3.4199	7.3138	7.3138	2.1695	2.1695	8.2468	1.0949
H13	2.1695	2.7308	1.0951	3.4161	4.0020	2.7812	2.1632	3.8926	4.9684	4.0496	3.4199	4.9940		4.3234	4.4818	2.3375	2.4848	4.9878	5.9608	4.5591	4.3241	5.9997
H14	2.1695	2.7308	3.4161	1.0951	2.7812	4.0020	3.8926	2.1632	4.0496	4.9684	3.4199	4.9940	4.3234		2.3375	4.4818	4.9878	2.4848	4.5591	5.9608	4.3241	5.9997
H15	2.7308	2.1695	4.0020	2.7812	1.0951	3.4161	4.9684	4.0496	2.1632	3.8926	4.9940	3.4199	4.4818	2.3375		4.3234	5.9608	4.5591	2.4848	4.9878	5.9997	4.3241
H16	2.7308	2.1695	2.7812	4.0020	3.4161	1.0951	4.0496	4.9684	3.8926	2.1632	4.9940	3.4199	2.3375	4.4818	4.3234		4.5591	5.9608	4.9878	2.4848	5.9997	4.3241
H17	3.4347	4.6829	2.1625	3.8929	5.8423	5.0777	1.0952	3.4177	7.0540	6.4346	2.1695	7.3138	2.4848	4.9878	5.9608	4.5591		4.3264	7.9576	6.9610	2.5035	8.3660
H18	3.4347	4.6829	3.8929	2.1625	5.0777	5.8423	3.4177	1.0952	6.4346	7.0540	2.1695	7.3138	4.9878	2.4848	4.5591	5.9608	4.3264		6.9610	7.9576	2.5035	8.3660
H19	4.6829	3.4347	5.8423	5.0777	2.1625	3.8929	7.0540	6.4346	1.0952	3.4177	7.3138	2.1695	5.9608	4.5591	2.4848	4.9878	7.9576	6.9610		4.3264	8.3660	2.5035
H20	4.6829	3.4347	5.0777	5.8423	3.8929	2.1625	6.4346	7.0540	3.4177	1.0952	7.3138	2.1695	4.5591	5.9608	4.9878	2.4848	6.9610	7.9576	4.3264		8.3660	2.5035
H21	3.9282	5.4135	3.4232	3.4232	6.2582	6.2582	2.1711	2.1711	7.6366	7.6366	1.0949	8.2468	4.3241	4.3241	5.9997	5.9997	2.5035	2.5035	8.3660	8.3660		9.3417
H22	5.4135	3.9282	6.2582	6.2582	3.4232	3.4232	7.6366	7.6366	2.1711	2.1711	8.2468	1.0949	5.9997	5.9997	4.3241	4.3241	8.3660	8.3660	2.5035	2.5035	9.3417

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.955	C1	C2	C6	120.955
C1	C3	C7	120.968	C1	C3	H13	119.288
C1	C4	C8	120.968	C1	C4	H14	119.288
C2	C1	C3	120.955	C2	C1	C4	120.955
C2	C5	C9	120.968	C2	C5	H15	119.288
C2	C6	C10	120.968	C2	C6	H16	119.288
C3	C1	C4	118.089	C3	C7	C11	120.255
C3	C7	H17	119.651	C4	C8	C11	120.255
C4	C8	H18	119.651	C5	C2	C6	118.089
C5	C9	C12	120.255	C5	C9	H19	119.651
C6	C10	C12	120.255	C6	C10	H20	119.651
C7	C3	H13	119.720	C7	C11	C8	119.465
C7	C11	H21	120.267	C8	C4	H14	119.720
C8	C11	H21	120.267	C9	C5	H15	119.720
C9	C12	C10	119.465	C9	C12	H22	120.267
C10	C6	H16	119.720	C10	C12	H22	120.267
C11	C7	H17	120.092	C11	C8	H18	120.092
C12	C9	H19	120.092	C12	C10	H20	120.092

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.082
2	C	0.082
3	C	-0.176
4	C	-0.176
5	C	-0.176
6	C	-0.176
7	C	-0.145
8	C	-0.145
9	C	-0.145
10	C	-0.145
11	C	-0.134
12	C	-0.134
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.139
18	H	0.139
19	H	0.139
20	H	0.139
21	H	0.138
22	H	0.138

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	-73.552	0.000	0.000
y	0.000	-62.331	0.000
z	0.000	0.000	-60.431

Traceless
	x	y	z
x	-12.171	0.000	0.000
y	0.000	4.661	0.000
z	0.000	0.000	7.511

Polar
3z²-r²	15.021
x²-y²	-11.221
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	7.552	0.000	0.000
y	0.000	18.268	0.000
z	0.000	0.000	29.660

<r²> (average value of r²) Å²

<r²>	651.707
(<r²>)^1/2	25.529

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)