CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-463.230617
Energy at 298.15K	-463.240816
Nuclear repulsion energy	600.670076

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3085	0.00
2	A	3189	3071	0.00
3	A	3172	3055	0.00
4	A	1658	1597	0.00
5	A	1542	1485	0.00
6	A	1312	1263	0.00
7	A	1206	1162	0.00
8	A	1058	1019	0.00
9	A	1017	980	0.00
10	A	985	949	0.00
11	A	858	827	0.00
12	A	757	729	0.00
13	A	418	402	0.00
14	A	313	301	0.00
15	A	67	64	0.00
16	B₁	3202	3084	31.79
17	B₁	3186	3069	20.80
18	B₁	3171	3054	7.35
19	B₁	1659	1598	11.73
20	B₁	1515	1459	34.34
21	B₁	1199	1155	0.50
22	B₁	1070	1030	4.67
23	B₁	1027	989	5.95
24	B₁	1013	976	0.85
25	B₁	983	947	0.68
26	B₁	858	826	0.42
27	B₁	621	599	7.54
28	B₁	411	396	0.39
29	B₂	3195	3077	42.78
30	B₂	3179	3062	3.09
31	B₂	1623	1563	4.29
32	B₂	1463	1409	9.79
33	B₂	1367	1316	0.20
34	B₂	1309	1261	2.45
35	B₂	1180	1137	0.04
36	B₂	1104	1063	9.99
37	B₂	1003	966	0.06
38	B₂	942	908	1.29
39	B₂	798	768	6.89
40	B₂	713	687	11.38
41	B₂	636	613	0.02
42	B₂	557	536	3.45
43	B₂	267	257	0.03
44	B₂	123	119	0.11
45	B₃	3193	3075	8.12
46	B₃	3177	3060	0.00
47	B₃	1639	1579	0.21
48	B₃	1490	1435	1.56
49	B₃	1354	1304	0.06
50	B₃	1345	1295	0.01
51	B₃	1180	1136	0.00
52	B₃	1108	1067	0.90
53	B₃	1003	966	0.12
54	B₃	924	890	3.08
55	B₃	756	728	75.15
56	B₃	716	690	66.83
57	B₃	625	602	0.00
58	B₃	502	484	8.64
59	B₃	366	353	0.39
60	B₃	94	90	0.95

Unscaled Zero Point Vibrational Energy (zpe) 39800.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 38331.4 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 B3PW91/6-311G**

A	B	C
0.09595	0.01829	0.01599

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

Geometric Data calculated at B3PW91/6-311G**

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	-0.420	1.126	1.459
C4	0.420	-1.126	1.459
C5	-0.420	-1.126	-1.459
C6	0.420	1.126	-1.459
C7	-0.420	1.126	2.849
C8	0.420	-1.126	2.849
C9	-0.420	-1.126	-2.849
C10	0.420	1.126	-2.849
C11	0.000	0.000	3.550
C12	0.000	0.000	-3.550
H13	-0.773	2.000	0.921
H14	0.773	-2.000	0.921
H15	-0.773	-2.000	-0.921
H16	0.773	2.000	-0.921
H17	-0.757	2.006	3.386
H18	0.757	-2.006	3.386
H19	-0.757	-2.006	-3.386
H20	0.757	2.006	-3.386
H21	0.000	0.000	4.635
H22	0.000	0.000	-4.635

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		1.4809	1.4001	1.4001	2.5064	2.5064	2.4267	2.4267	3.7850	3.7850	2.8093	4.2902	2.1514	2.1514	2.7123	2.7123	3.4057	3.4057	4.6505	4.6505	3.8943	5.3751
C2	1.4809		2.5064	2.5064	1.4001	1.4001	3.7850	3.7850	2.4267	2.4267	4.2902	2.8093	2.7123	2.7123	2.1514	2.1514	4.6505	4.6505	3.4057	3.4057	5.3751	3.8943
C3	1.4001	2.5064		2.4031	3.6860	3.0366	1.3896	2.7761	4.8610	4.3889	2.4113	5.1510	1.0852	3.3882	3.9445	2.8021	2.1453	3.8613	5.7794	5.0633	3.3952	6.2112
C4	1.4001	2.5064	2.4031		3.0366	3.6860	2.7761	1.3896	4.3889	4.8610	2.4113	5.1510	3.3882	1.0852	2.8021	3.9445	3.8613	2.1453	5.0633	5.7794	3.3952	6.2112
C5	2.5064	1.4001	3.6860	3.0366		2.4031	4.8610	4.3889	1.3896	2.7761	5.1510	2.4113	3.9445	2.8021	1.0852	3.3882	5.7794	5.0633	2.1453	3.8613	6.2112	3.3952
C6	2.5064	1.4001	3.0366	3.6860	2.4031		4.3889	4.8610	2.7761	1.3896	5.1510	2.4113	2.8021	3.9445	3.3882	1.0852	5.0633	5.7794	3.8613	2.1453	6.2112	3.3952
C7	2.4267	3.7850	1.3896	2.7761	4.8610	4.3889		2.4035	6.1264	5.7589	1.3913	6.5103	2.1455	3.8611	4.9099	4.0494	1.0852	3.3893	6.9856	6.4056	2.1527	7.5793
C8	2.4267	3.7850	2.7761	1.3896	4.3889	4.8610	2.4035		5.7589	6.1264	1.3913	6.5103	3.8611	2.1455	4.0494	4.9099	3.3893	1.0852	6.4056	6.9856	2.1527	7.5793
C9	3.7850	2.4267	4.8610	4.3889	1.3896	2.7761	6.1264	5.7589		2.4035	6.5103	1.3913	4.9099	4.0494	2.1455	3.8611	6.9856	6.4056	1.0852	3.3893	7.5793	2.1527
C10	3.7850	2.4267	4.3889	4.8610	2.7761	1.3896	5.7589	6.1264	2.4035		6.5103	1.3913	4.0494	4.9099	3.8611	2.1455	6.4056	6.9856	3.3893	1.0852	7.5793	2.1527
C11	2.8093	4.2902	2.4113	2.4113	5.1510	5.1510	1.3913	1.3913	6.5103	6.5103		7.0995	3.3919	3.3919	4.9583	4.9583	2.1509	2.1509	7.2598	7.2598	1.0849	8.1844
C12	4.2902	2.8093	5.1510	5.1510	2.4113	2.4113	6.5103	6.5103	1.3913	1.3913	7.0995		4.9583	4.9583	3.3919	3.3919	7.2598	7.2598	2.1509	2.1509	8.1844	1.0849
H13	2.1514	2.7123	1.0852	3.3882	3.9445	2.8021	2.1455	3.8611	4.9099	4.0494	3.3919	4.9583		4.2876	4.4031	2.4050	2.4649	4.9463	5.8822	4.5710	4.2879	5.9551
H14	2.1514	2.7123	3.3882	1.0852	2.8021	3.9445	3.8611	2.1455	4.0494	4.9099	3.3919	4.9583	4.2876		2.4050	4.4031	4.9463	2.4649	4.5710	5.8822	4.2879	5.9551
H15	2.7123	2.1514	3.9445	2.8021	1.0852	3.3882	4.9099	4.0494	2.1455	3.8611	4.9583	3.3919	4.4031	2.4050		4.2876	5.8822	4.5710	2.4649	4.9463	5.9551	4.2879
H16	2.7123	2.1514	2.8021	3.9445	3.3882	1.0852	4.0494	4.9099	3.8611	2.1455	4.9583	3.3919	2.4050	4.4031	4.2876		4.5710	5.8822	4.9463	2.4649	5.9551	4.2879
H17	3.4057	4.6505	2.1453	3.8613	5.7794	5.0633	1.0852	3.3893	6.9856	6.4056	2.1509	7.2598	2.4649	4.9463	5.8822	4.5710		4.2893	7.8717	6.9394	2.4817	8.3025
H18	3.4057	4.6505	3.8613	2.1453	5.0633	5.7794	3.3893	1.0852	6.4056	6.9856	2.1509	7.2598	4.9463	2.4649	4.5710	5.8822	4.2893		6.9394	7.8717	2.4817	8.3025
H19	4.6505	3.4057	5.7794	5.0633	2.1453	3.8613	6.9856	6.4056	1.0852	3.3893	7.2598	2.1509	5.8822	4.5710	2.4649	4.9463	7.8717	6.9394		4.2893	8.3025	2.4817
H20	4.6505	3.4057	5.0633	5.7794	3.8613	2.1453	6.4056	6.9856	3.3893	1.0852	7.2598	2.1509	4.5710	5.8822	4.9463	2.4649	6.9394	7.8717	4.2893		8.3025	2.4817
H21	3.8943	5.3751	3.3952	3.3952	6.2112	6.2112	2.1527	2.1527	7.5793	7.5793	1.0849	8.1844	4.2879	4.2879	5.9551	5.9551	2.4817	2.4817	8.3025	8.3025		9.2694
H22	5.3751	3.8943	6.2112	6.2112	3.3952	3.3952	7.5793	7.5793	2.1527	2.1527	8.1844	1.0849	5.9551	5.9551	4.2879	4.2879	8.3025	8.3025	2.4817	2.4817	9.2694

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.887	C1	C2	C6	120.887
C1	C3	C7	120.897	C1	C3	H13	119.376
C1	C4	C8	120.897	C1	C4	H14	119.376
C2	C1	C3	120.887	C2	C1	C4	120.887
C2	C5	C9	120.897	C2	C5	H15	119.376
C2	C6	C10	120.897	C2	C6	H16	119.376
C3	C1	C4	118.227	C3	C7	C11	120.247
C3	C7	H17	119.687	C4	C8	C11	120.247
C4	C8	H18	119.687	C5	C2	C6	118.227
C5	C9	C12	120.247	C5	C9	H19	119.687
C6	C10	C12	120.247	C6	C10	H20	119.687
C7	C3	H13	119.709	C7	C11	C8	119.486
C7	C11	H21	120.257	C8	C4	H14	119.709
C8	C11	H21	120.257	C9	C5	H15	119.709
C9	C12	C10	119.486	C9	C12	H22	120.257
C10	C6	H16	119.709	C10	C12	H22	120.257
C11	C7	H17	120.064	C11	C8	H18	120.064
C12	C9	H19	120.064	C12	C10	H20	120.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.073
3	C	-0.073
4	C	-0.073
5	C	-0.073
6	C	-0.073
7	C	-0.107
8	C	-0.107
9	C	-0.107
10	C	-0.107
11	C	-0.097
12	C	-0.097
13	H	0.108
14	H	0.108
15	H	0.108
16	H	0.108
17	H	0.104
18	H	0.104
19	H	0.104
20	H	0.104
21	H	0.105
22	H	0.105

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	-74.655	0.000	0.000
y	0.000	-62.863	0.000
z	0.000	0.000	-60.935

Traceless
	x	y	z
x	-12.756	0.000	0.000
y	0.000	4.932	0.000
z	0.000	0.000	7.824

Polar
3z²-r²	15.649
x²-y²	-11.792
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	9.450	0.000	0.000
y	0.000	18.481	0.000
z	0.000	0.000	28.907

<r²> (average value of r²) Å²

<r²>	643.272
(<r²>)^1/2	25.363

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)