CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-71.486660
Energy at 298.15K	-71.497590
Nuclear repulsion energy	295.048745

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3419	3082	0.00
2	A	3398	3063	0.00
3	A	3367	3035	0.00
4	A	1807	1628	0.00
5	A	1670	1505	0.00
6	A	1415	1275	0.00
7	A	1315	1185	0.00
8	A	1146	1033	0.00
9	A	1124	1014	0.00
10	A	1085	978	0.00
11	A	999	900	0.00
12	A	800	721	0.00
13	A	459	413	0.00
14	A	327	295	0.00
15	A	63	57	0.00
16	B₁	3417	3080	68.31
17	B₁	3394	3059	79.40
18	B₁	3366	3035	7.63
19	B₁	1791	1614	19.51
20	B₁	1639	1477	49.81
21	B₁	1309	1180	0.26
22	B₁	1147	1034	3.61
23	B₁	1144	1032	0.65
24	B₁	1097	989	5.97
25	B₁	1068	963	2.19
26	B₁	998	900	0.20
27	B₁	664	599	6.82
28	B₁	454	410	0.26
29	B₂	3406	3070	101.62
30	B₂	3380	3047	13.03
31	B₂	1756	1583	4.77
32	B₂	1580	1424	13.65
33	B₂	1470	1325	2.00
34	B₂	1361	1226	0.41
35	B₂	1270	1145	0.04
36	B₂	1183	1066	8.07
37	B₂	1157	1043	0.34
38	B₂	1092	984	2.29
39	B₂	905	816	20.92
40	B₂	783	706	12.47
41	B₂	682	615	0.00
42	B₂	612	551	5.20
43	B₂	297	267	0.08
44	B₂	132	119	0.18
45	B₃	3403	3067	25.01
46	B₃	3378	3045	0.15
47	B₃	1775	1600	0.33
48	B₃	1608	1449	2.39
49	B₃	1482	1336	0.00
50	B₃	1377	1242	0.12
51	B₃	1272	1147	0.02
52	B₃	1190	1072	0.49
53	B₃	1157	1043	0.19
54	B₃	1073	967	4.19
55	B₃	868	782	186.37
56	B₃	782	705	35.68
57	B₃	669	603	0.03
58	B₃	551	496	12.33
59	B₃	390	351	0.59
60	B₃	104	94	1.59

Unscaled Zero Point Vibrational Energy (zpe) 43010.7 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 38769.8 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/CEP-31G

A	B	C
0.09387	0.01785	0.01569

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

Geometric Data calculated at HF/CEP-31G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.750
C2	0.000	0.000	-0.750
C3	-0.452	1.130	1.472
C4	0.452	-1.130	1.472
C5	-0.452	-1.130	-1.472
C6	0.452	1.130	-1.472
C7	-0.452	1.130	2.880
C8	0.452	-1.130	2.880
C9	-0.452	-1.130	-2.880
C10	0.452	1.130	-2.880
C11	0.000	0.000	3.590
C12	0.000	0.000	-3.590
H13	-0.820	1.991	0.941
H14	0.820	-1.991	0.941
H15	-0.820	-1.991	-0.941
H16	0.820	1.991	-0.941
H17	-0.806	1.996	3.414
H18	0.806	-1.996	3.414
H19	-0.806	-1.996	-3.414
H20	0.806	1.996	-3.414
H21	0.000	0.000	4.667
H22	0.000	0.000	-4.667

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		1.5008	1.4153	1.4153	2.5342	2.5342	2.4527	2.4527	3.8289	3.8289	2.8396	4.3404	2.1614	2.1614	2.7377	2.7377	3.4245	3.4245	4.6876	4.6876	3.9166	5.4175
C2	1.5008		2.5342	2.5342	1.4153	1.4153	3.8289	3.8289	2.4527	2.4527	4.3404	2.8396	2.7377	2.7377	2.1614	2.1614	4.6876	4.6876	3.4245	3.4245	5.4175	3.9166
C3	1.4153	2.5342		2.4347	3.7123	3.0800	1.4077	2.8120	4.9041	4.4450	2.4427	5.2065	1.0763	3.4120	3.9622	2.8599	2.1550	3.8893	5.8114	5.1190	3.4189	6.2588
C4	1.4153	2.5342	2.4347		3.0800	3.7123	2.8120	1.4077	4.4450	4.9041	2.4427	5.2065	3.4120	1.0763	2.8599	3.9622	3.8893	2.1550	5.1190	5.8114	3.4189	6.2588
C5	2.5342	1.4153	3.7123	3.0800		2.4347	4.9041	4.4450	1.4077	2.8120	5.2065	2.4427	3.9622	2.8599	1.0763	3.4120	5.8114	5.1190	2.1550	3.8893	6.2588	3.4189
C6	2.5342	1.4153	3.0800	3.7123	2.4347		4.4450	4.9041	2.8120	1.4077	5.2065	2.4427	2.8599	3.9622	3.4120	1.0763	5.1190	5.8114	3.8893	2.1550	6.2588	3.4189
C7	2.4527	3.8289	1.4077	2.8120	4.9041	4.4450		2.4338	6.1874	5.8304	1.4089	6.5834	2.1535	3.8881	4.9468	4.1176	1.0773	3.4116	7.0362	6.4763	2.1621	7.6445
C8	2.4527	3.8289	2.8120	1.4077	4.4450	4.9041	2.4338		5.8304	6.1874	1.4089	6.5834	3.8881	2.1535	4.1176	4.9468	3.4116	1.0773	6.4763	7.0362	2.1621	7.6445
C9	3.8289	2.4527	4.9041	4.4450	1.4077	2.8120	6.1874	5.8304		2.4338	6.5834	1.4089	4.9468	4.1176	2.1535	3.8881	7.0362	6.4763	1.0773	3.4116	7.6445	2.1621
C10	3.8289	2.4527	4.4450	4.9041	2.8120	1.4077	5.8304	6.1874	2.4338		6.5834	1.4089	4.1176	4.9468	3.8881	2.1535	6.4763	7.0362	3.4116	1.0773	7.6445	2.1621
C11	2.8396	4.3404	2.4427	2.4427	5.2065	5.2065	1.4089	1.4089	6.5834	6.5834		7.1800	3.4139	3.4139	5.0161	5.0161	2.1599	2.1599	7.3270	7.3270	1.0771	8.2571
C12	4.3404	2.8396	5.2065	5.2065	2.4427	2.4427	6.5834	6.5834	1.4089	1.4089	7.1800		5.0161	5.0161	3.4139	3.4139	7.3270	7.3270	2.1599	2.1599	8.2571	1.0771
H13	2.1614	2.7377	1.0763	3.4120	3.9622	2.8599	2.1535	3.8881	4.9468	4.1176	3.4139	5.0161		4.3060	4.4037	2.4953	2.4731	4.9654	5.9039	4.6479	4.3037	6.0068
H14	2.1614	2.7377	3.4120	1.0763	2.8599	3.9622	3.8881	2.1535	4.1176	4.9468	3.4139	5.0161	4.3060		2.4953	4.4037	4.9654	2.4731	4.6479	5.9039	4.3037	6.0068
H15	2.7377	2.1614	3.9622	2.8599	1.0763	3.4120	4.9468	4.1176	2.1535	3.8881	5.0161	3.4139	4.4037	2.4953		4.3060	5.9039	4.6479	2.4731	4.9654	6.0068	4.3037
H16	2.7377	2.1614	2.8599	3.9622	3.4120	1.0763	4.1176	4.9468	3.8881	2.1535	5.0161	3.4139	2.4953	4.4037	4.3060		4.6479	5.9039	4.9654	2.4731	6.0068	4.3037
H17	3.4245	4.6876	2.1550	3.8893	5.8114	5.1190	1.0773	3.4116	7.0362	6.4763	2.1599	7.3270	2.4731	4.9654	5.9039	4.6479		4.3055	7.9089	7.0151	2.4910	8.3626
H18	3.4245	4.6876	3.8893	2.1550	5.1190	5.8114	3.4116	1.0773	6.4763	7.0362	2.1599	7.3270	4.9654	2.4731	4.6479	5.9039	4.3055		7.0151	7.9089	2.4910	8.3626
H19	4.6876	3.4245	5.8114	5.1190	2.1550	3.8893	7.0362	6.4763	1.0773	3.4116	7.3270	2.1599	5.9039	4.6479	2.4731	4.9654	7.9089	7.0151		4.3055	8.3626	2.4910
H20	4.6876	3.4245	5.1190	5.8114	3.8893	2.1550	6.4763	7.0362	3.4116	1.0773	7.3270	2.1599	4.6479	5.9039	4.9654	2.4731	7.0151	7.9089	4.3055		8.3626	2.4910
H21	3.9166	5.4175	3.4189	3.4189	6.2588	6.2588	2.1621	2.1621	7.6445	7.6445	1.0771	8.2571	4.3037	4.3037	6.0068	6.0068	2.4910	2.4910	8.3626	8.3626		9.3341
H22	5.4175	3.9166	6.2588	6.2588	3.4189	3.4189	7.6445	7.6445	2.1621	2.1621	8.2571	1.0771	6.0068	6.0068	4.3037	4.3037	8.3626	8.3626	2.4910	2.4910	9.3341

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.666	C1	C2	C6	120.666
C1	C3	C7	120.647	C1	C3	H13	119.719
C1	C4	C8	120.647	C1	C4	H14	119.719
C2	C1	C3	120.666	C2	C1	C4	120.666
C2	C5	C9	120.647	C2	C5	H15	119.719
C2	C6	C10	120.647	C2	C6	H16	119.719
C3	C1	C4	118.669	C3	C7	C11	120.281
C3	C7	H17	119.677	C4	C8	C11	120.281
C4	C8	H18	119.677	C5	C2	C6	118.669
C5	C9	C12	120.281	C5	C9	H19	119.677
C6	C10	C12	120.281	C6	C10	H20	119.677
C7	C3	H13	119.620	C7	C11	C8	119.475
C7	C11	H21	120.263	C8	C4	H14	119.620
C8	C11	H21	120.263	C9	C5	H15	119.620
C9	C12	C10	119.475	C9	C12	H22	120.263
C10	C6	H16	119.620	C10	C12	H22	120.263
C11	C7	H17	120.041	C11	C8	H18	120.041
C12	C9	H19	120.041	C12	C10	H20	120.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.302
2	C	-0.302
3	C	-0.054
4	C	-0.054
5	C	-0.054
6	C	-0.054
7	C	-0.349
8	C	-0.349
9	C	-0.349
10	C	-0.349
11	C	-0.228
12	C	-0.228
13	H	0.286
14	H	0.286
15	H	0.286
16	H	0.286
17	H	0.255
18	H	0.255
19	H	0.255
20	H	0.255
21	H	0.253
22	H	0.253

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	-77.142	0.000	0.000
y	0.000	-64.372	0.000
z	0.000	0.000	-62.411

Traceless
	x	y	z
x	-13.750	0.000	0.000
y	0.000	5.404	0.000
z	0.000	0.000	8.346

Polar
3z²-r²	16.691
x²-y²	-12.769
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	8.997	0.000	0.000
y	0.000	17.485	0.000
z	0.000	0.000	26.106

<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/CEP-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: HF/CEP-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)