CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-460.127685
Energy at 298.15K	-460.138693
Nuclear repulsion energy	599.704045

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3421	3078	0.00
2	A	3401	3060	0.00
3	A	3378	3040	0.00
4	A	1807	1626	0.00
5	A	1675	1507	0.00
6	A	1416	1274	0.00
7	A	1328	1195	0.00
8	A	1137	1023	0.00
9	A	1132	1018	0.00
10	A	1095	985	0.00
11	A	984	885	0.00
12	A	809	728	0.00
13	A	467	420	0.00
14	A	334	301	0.00
15	A	68	61	0.00
16	B₁	3419	3077	53.11
17	B₁	3397	3057	58.06
18	B₁	3377	3039	11.43
19	B₁	1793	1613	19.20
20	B₁	1645	1480	55.42
21	B₁	1321	1188	0.24
22	B₁	1153	1037	3.32
23	B₁	1135	1021	0.13
24	B₁	1116	1005	6.18
25	B₁	1071	964	3.02
26	B₁	983	884	0.13
27	B₁	680	612	6.49
28	B₁	461	414	0.27
29	B₂	3408	3067	84.10
30	B₂	3387	3048	7.32
31	B₂	1758	1582	5.87
32	B₂	1585	1427	13.55
33	B₂	1481	1333	2.85
34	B₂	1352	1217	0.25
35	B₂	1273	1146	0.11
36	B₂	1188	1069	8.53
37	B₂	1155	1039	0.30
38	B₂	1080	972	2.28
39	B₂	903	813	14.90
40	B₂	797	717	17.90
41	B₂	696	626	0.02
42	B₂	622	560	5.69
43	B₂	298	268	0.07
44	B₂	137	123	0.22
45	B₃	3405	3064	17.95
46	B₃	3384	3045	0.00
47	B₃	1775	1597	0.42
48	B₃	1613	1452	2.17
49	B₃	1494	1345	0.02
50	B₃	1366	1229	0.08
51	B₃	1276	1148	0.04
52	B₃	1195	1076	0.73
53	B₃	1155	1039	0.23
54	B₃	1060	954	3.88
55	B₃	856	770	159.48
56	B₃	799	719	74.79
57	B₃	683	614	0.03
58	B₃	556	501	14.33
59	B₃	403	362	0.54
60	B₃	105	95	1.59

Unscaled Zero Point Vibrational Energy (zpe) 43121.3 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 38804.9 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 HF/LANL2DZ

A	B	C
0.09583	0.01815	0.01592

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

Geometric Data calculated at HF/LANL2DZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.746
C2	0.000	0.000	-0.746
C3	-0.432	1.123	1.464
C4	0.432	-1.123	1.464
C5	-0.432	-1.123	-1.464
C6	0.432	1.123	-1.464
C7	-0.432	1.124	2.858
C8	0.432	-1.124	2.858
C9	-0.432	-1.124	-2.858
C10	0.432	1.124	-2.858
C11	0.000	0.000	3.563
C12	0.000	0.000	-3.563
H13	-0.788	1.986	0.937
H14	0.788	-1.986	0.937
H15	-0.788	-1.986	-0.937
H16	0.788	1.986	-0.937
H17	-0.774	1.992	3.388
H18	0.774	-1.992	3.388
H19	-0.774	-1.992	-3.388
H20	0.774	1.992	-3.388
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		1.4918	1.4012	1.4012	2.5164	2.5164	2.4316	2.4316	3.8001	3.8001	2.8167	4.3085	2.1450	2.1450	2.7196	2.7196	3.3983	3.3983	4.6538	4.6538	3.8890	5.3808
C2	1.4918		2.5164	2.5164	1.4012	1.4012	3.8001	3.8001	2.4316	2.4316	4.3085	2.8167	2.7196	2.7196	2.1450	2.1450	4.6538	4.6538	3.3983	3.3983	5.3808	3.8890
C3	1.4012	2.5164		2.4061	3.6903	3.0535	1.3940	2.7819	4.8716	4.4082	2.4187	5.1688	1.0722	3.3809	3.9439	2.8285	2.1387	3.8545	5.7762	5.0753	3.3912	6.2167
C4	1.4012	2.5164	2.4061		3.0535	3.6903	2.7819	1.3940	4.4082	4.8716	2.4187	5.1688	3.3809	1.0722	2.8285	3.9439	3.8545	2.1387	5.0753	5.7762	3.3912	6.2167
C5	2.5164	1.4012	3.6903	3.0535		2.4061	4.8716	4.4082	1.3940	2.7819	5.1688	2.4187	3.9439	2.8285	1.0722	3.3809	5.7762	5.0753	2.1387	3.8545	6.2167	3.3912
C6	2.5164	1.4012	3.0535	3.6903	2.4061		4.4082	4.8716	2.7819	1.3940	5.1688	2.4187	2.8285	3.9439	3.3809	1.0722	5.0753	5.7762	3.8545	2.1387	6.2167	3.3912
C7	2.4316	3.8001	1.3940	2.7819	4.8716	4.4082		2.4088	6.1428	5.7816	1.3952	6.5329	2.1356	3.8540	4.9194	4.0787	1.0726	3.3830	6.9890	6.4210	2.1464	7.5894
C8	2.4316	3.8001	2.7819	1.3940	4.4082	4.8716	2.4088		5.7816	6.1428	1.3952	6.5329	3.8540	2.1356	4.0787	4.9194	3.3830	1.0726	6.4210	6.9890	2.1464	7.5894
C9	3.8001	2.4316	4.8716	4.4082	1.3940	2.7819	6.1428	5.7816		2.4088	6.5329	1.3952	4.9194	4.0787	2.1356	3.8540	6.9890	6.4210	1.0726	3.3830	7.5894	2.1464
C10	3.8001	2.4316	4.4082	4.8716	2.7819	1.3940	5.7816	6.1428	2.4088		6.5329	1.3952	4.0787	4.9194	3.8540	2.1356	6.4210	6.9890	3.3830	1.0726	7.5894	2.1464
C11	2.8167	4.3085	2.4187	2.4187	5.1688	5.1688	1.3952	1.3952	6.5329	6.5329		7.1252	3.3851	3.3851	4.9809	4.9809	2.1439	2.1439	7.2720	7.2720	1.0723	8.1975
C12	4.3085	2.8167	5.1688	5.1688	2.4187	2.4187	6.5329	6.5329	1.3952	1.3952	7.1252		4.9809	4.9809	3.3851	3.3851	7.2720	7.2720	2.1439	2.1439	8.1975	1.0723
H13	2.1450	2.7196	1.0722	3.3809	3.9439	2.8285	2.1356	3.8540	4.9194	4.0787	3.3851	4.9809		4.2730	4.3912	2.4490	2.4516	4.9265	5.8760	4.5989	4.2708	5.9673
H14	2.1450	2.7196	3.3809	1.0722	2.8285	3.9439	3.8540	2.1356	4.0787	4.9194	3.3851	4.9809	4.2730		2.4490	4.3912	4.9265	2.4516	4.5989	5.8760	4.2708	5.9673
H15	2.7196	2.1450	3.9439	2.8285	1.0722	3.3809	4.9194	4.0787	2.1356	3.8540	4.9809	3.3851	4.3912	2.4490		4.2730	5.8760	4.5989	2.4516	4.9265	5.9673	4.2708
H16	2.7196	2.1450	2.8285	3.9439	3.3809	1.0722	4.0787	4.9194	3.8540	2.1356	4.9809	3.3851	2.4490	4.3912	4.2730		4.5989	5.8760	4.9265	2.4516	5.9673	4.2708
H17	3.3983	4.6538	2.1387	3.8545	5.7762	5.0753	1.0726	3.3830	6.9890	6.4210	2.1439	7.2720	2.4516	4.9265	5.8760	4.5989		4.2736	7.8607	6.9514	2.4738	8.3029
H18	3.3983	4.6538	3.8545	2.1387	5.0753	5.7762	3.3830	1.0726	6.4210	6.9890	2.1439	7.2720	4.9265	2.4516	4.5989	5.8760	4.2736		6.9514	7.8607	2.4738	8.3029
H19	4.6538	3.3983	5.7762	5.0753	2.1387	3.8545	6.9890	6.4210	1.0726	3.3830	7.2720	2.1439	5.8760	4.5989	2.4516	4.9265	7.8607	6.9514		4.2736	8.3029	2.4738
H20	4.6538	3.3983	5.0753	5.7762	3.8545	2.1387	6.4210	6.9890	3.3830	1.0726	7.2720	2.1439	4.5989	5.8760	4.9265	2.4516	6.9514	7.8607	4.2736		8.3029	2.4738
H21	3.8890	5.3808	3.3912	3.3912	6.2167	6.2167	2.1464	2.1464	7.5894	7.5894	1.0723	8.1975	4.2708	4.2708	5.9673	5.9673	2.4738	2.4738	8.3029	8.3029		9.2698
H22	5.3808	3.8890	6.2167	6.2167	3.3912	3.3912	7.5894	7.5894	2.1464	2.1464	8.1975	1.0723	5.9673	5.9673	4.2708	4.2708	8.3029	8.3029	2.4738	2.4738	9.2698

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.842	C1	C2	C6	120.842
C1	C3	C7	120.896	C1	C3	H13	119.681
C1	C4	C8	120.896	C1	C4	H14	119.681
C2	C1	C3	120.842	C2	C1	C4	120.842
C2	C5	C9	120.896	C2	C5	H15	119.681
C2	C6	C10	120.896	C2	C6	H16	119.681
C3	C1	C4	118.316	C3	C7	C11	120.264
C3	C7	H17	119.672	C4	C8	C11	120.264
C4	C8	H18	119.672	C5	C2	C6	118.316
C5	C9	C12	120.264	C5	C9	H19	119.672
C6	C10	C12	120.264	C6	C10	H20	119.672
C7	C3	H13	119.409	C7	C11	C8	119.364
C7	C11	H21	120.318	C8	C4	H14	119.409
C8	C11	H21	120.318	C9	C5	H15	119.409
C9	C12	C10	119.364	C9	C12	H22	120.318
C10	C6	H16	119.409	C10	C12	H22	120.318
C11	C7	H17	120.062	C11	C8	H18	120.062
C12	C9	H19	120.062	C12	C10	H20	120.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.273
2	C	0.273
3	C	-0.345
4	C	-0.345
5	C	-0.345
6	C	-0.345
7	C	-0.216
8	C	-0.216
9	C	-0.216
10	C	-0.216
11	C	-0.227
12	C	-0.227
13	H	0.222
14	H	0.222
15	H	0.222
16	H	0.222
17	H	0.209
18	H	0.209
19	H	0.209
20	H	0.209
21	H	0.215
22	H	0.215

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	-77.956	0.000	0.000
y	0.000	-64.483	0.000
z	0.000	0.000	-62.658

Traceless
	x	y	z
x	-14.386	0.000	0.000
y	0.000	5.825	0.000
z	0.000	0.000	8.562

Polar
3z²-r²	17.123
x²-y²	-13.474
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	8.755	0.000	0.000
y	0.000	17.035	0.000
z	0.000	0.000	25.223

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)