CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-463.029922
Energy at 298.15K	-463.040306
Nuclear repulsion energy	598.431841

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3101	0.00
2	A	3220	3084	0.00
3	A	3201	3066	0.00
4	A	1675	1604	0.00
5	A	1569	1503	0.00
6	A	1336	1280	0.00
7	A	1245	1193	0.00
8	A	1074	1029	0.00
9	A	1040	996	0.00
10	A	1008	966	0.00
11	A	883	846	0.00
12	A	771	739	0.00
13	A	429	411	0.00
14	A	320	306	0.00
15	A	72	69	0.00
16	B₁	3237	3100	42.93
17	B₁	3217	3081	32.44
18	B₁	3201	3065	9.09
19	B₁	1675	1604	10.89
20	B₁	1544	1479	38.57
21	B₁	1237	1184	0.80
22	B₁	1088	1042	3.72
23	B₁	1049	1004	5.57
24	B₁	1030	986	0.39
25	B₁	1007	964	0.75
26	B₁	882	845	0.53
27	B₁	640	613	6.69
28	B₁	422	404	0.27
29	B₂	3227	3090	61.76
30	B₂	3208	3073	3.24
31	B₂	1639	1570	4.65
32	B₂	1492	1429	10.15
33	B₂	1401	1342	0.50
34	B₂	1349	1292	3.79
35	B₂	1223	1171	0.04
36	B₂	1125	1078	7.83
37	B₂	1036	992	0.06
38	B₂	968	927	1.17
39	B₂	819	784	7.54
40	B₂	730	699	9.74
41	B₂	656	628	0.01
42	B₂	571	547	2.61
43	B₂	274	262	0.05
44	B₂	128	122	0.07
45	B₃	3225	3088	10.59
46	B₃	3206	3070	0.00
47	B₃	1655	1585	0.10
48	B₃	1519	1455	1.71
49	B₃	1389	1331	0.06
50	B₃	1383	1325	0.00
51	B₃	1222	1170	0.00
52	B₃	1132	1084	0.41
53	B₃	1035	991	0.31
54	B₃	949	909	4.33
55	B₃	774	741	94.70
56	B₃	732	701	62.30
57	B₃	644	616	0.01
58	B₃	510	489	7.30
59	B₃	378	362	0.27
60	B₃	97	92	0.84

Unscaled Zero Point Vibrational Energy (zpe) 40502.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 38789.3 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 B3PW91/6-31G

A	B	C
0.09511	0.01819	0.01584

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

Geometric Data calculated at B3PW91/6-31G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.742
C2	0.000	0.000	-0.742
C3	-0.401	1.139	1.464
C4	0.401	-1.139	1.464
C5	-0.401	-1.139	-1.464
C6	0.401	1.139	-1.464
C7	-0.400	1.139	2.859
C8	0.400	-1.139	2.859
C9	-0.400	-1.139	-2.859
C10	0.400	1.139	-2.859
C11	0.000	0.000	3.564
C12	0.000	0.000	-3.564
H13	-0.740	2.019	0.925
H14	0.740	-2.019	0.925
H15	-0.740	-2.019	-0.925
H16	0.740	2.019	-0.925
H17	-0.721	2.026	3.397
H18	0.721	-2.026	3.397
H19	-0.721	-2.026	-3.397
H20	0.721	2.026	-3.397
H21	0.000	0.000	4.649
H22	0.000	0.000	-4.649

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		1.4836	1.4067	1.4067	2.5144	2.5144	2.4376	2.4376	3.7982	3.7982	2.8217	4.3053	2.1578	2.1578	2.7205	2.7205	3.4172	3.4172	4.6646	4.6646	3.9073	5.3909
C2	1.4836		2.5144	2.5144	1.4067	1.4067	3.7982	3.7982	2.4376	2.4376	4.3053	2.8217	2.7205	2.7205	2.1578	2.1578	4.6646	4.6646	3.4172	3.4172	5.3909	3.9073
C3	1.4067	2.5144		2.4148	3.7091	3.0353	1.3957	2.7892	4.8866	4.3967	2.4222	5.1702	1.0859	3.4003	3.9737	2.7898	2.1515	3.8750	5.8095	5.0672	3.4065	6.2309
C4	1.4067	2.5144	2.4148		3.0353	3.7091	2.7892	1.3957	4.3967	4.8866	2.4222	5.1702	3.4003	1.0859	2.7898	3.9737	3.8750	2.1515	5.0672	5.8095	3.4065	6.2309
C5	2.5144	1.4067	3.7091	3.0353		2.4148	4.8866	4.3967	1.3957	2.7892	5.1702	2.4222	3.9737	2.7898	1.0859	3.4003	5.8095	5.0672	2.1515	3.8750	6.2309	3.4065
C6	2.5144	1.4067	3.0353	3.7091	2.4148		4.3967	4.8866	2.7892	1.3957	5.1702	2.4222	2.7898	3.9737	3.4003	1.0859	5.0672	5.8095	3.8750	2.1515	6.2309	3.4065
C7	2.4376	3.7982	1.3957	2.7892	4.8866	4.3967		2.4150	6.1560	5.7745	1.3978	6.5354	2.1518	3.8748	4.9406	4.0492	1.0858	3.4010	7.0193	6.4180	2.1590	7.6049
C8	2.4376	3.7982	2.7892	1.3957	4.3967	4.8866	2.4150		5.7745	6.1560	1.3978	6.5354	3.8748	2.1518	4.0492	4.9406	3.4010	1.0858	6.4180	7.0193	2.1590	7.6049
C9	3.7982	2.4376	4.8866	4.3967	1.3957	2.7892	6.1560	5.7745		2.4150	6.5354	1.3978	4.9406	4.0492	2.1518	3.8748	7.0193	6.4180	1.0858	3.4010	7.6049	2.1590
C10	3.7982	2.4376	4.3967	4.8866	2.7892	1.3957	5.7745	6.1560	2.4150		6.5354	1.3978	4.0492	4.9406	3.8748	2.1518	6.4180	7.0193	3.4010	1.0858	7.6049	2.1590
C11	2.8217	4.3053	2.4222	2.4222	5.1702	5.1702	1.3978	1.3978	6.5354	6.5354		7.1271	3.4035	3.4035	4.9770	4.9770	2.1571	2.1571	7.2856	7.2856	1.0856	8.2126
C12	4.3053	2.8217	5.1702	5.1702	2.4222	2.4222	6.5354	6.5354	1.3978	1.3978	7.1271		4.9770	4.9770	3.4035	3.4035	7.2856	7.2856	2.1571	2.1571	8.2126	1.0856
H13	2.1578	2.7205	1.0859	3.4003	3.9737	2.7898	2.1518	3.8748	4.9406	4.0492	3.4035	4.9770		4.3001	4.4409	2.3698	2.4723	4.9606	5.9198	4.5628	4.3001	5.9745
H14	2.1578	2.7205	3.4003	1.0859	2.7898	3.9737	3.8748	2.1518	4.0492	4.9406	3.4035	4.9770	4.3001		2.3698	4.4409	4.9606	2.4723	4.5628	5.9198	4.3001	5.9745
H15	2.7205	2.1578	3.9737	2.7898	1.0859	3.4003	4.9406	4.0492	2.1518	3.8748	4.9770	3.4035	4.4409	2.3698		4.3001	5.9198	4.5628	2.4723	4.9606	5.9745	4.3001
H16	2.7205	2.1578	2.7898	3.9737	3.4003	1.0859	4.0492	4.9406	3.8748	2.1518	4.9770	3.4035	2.3698	4.4409	4.3001		4.5628	5.9198	4.9606	2.4723	5.9745	4.3001
H17	3.4172	4.6646	2.1515	3.8750	5.8095	5.0672	1.0858	3.4010	7.0193	6.4180	2.1571	7.2856	2.4723	4.9606	5.9198	4.5628		4.3014	7.9114	6.9460	2.4884	8.3289
H18	3.4172	4.6646	3.8750	2.1515	5.0672	5.8095	3.4010	1.0858	6.4180	7.0193	2.1571	7.2856	4.9606	2.4723	4.5628	5.9198	4.3014		6.9460	7.9114	2.4884	8.3289
H19	4.6646	3.4172	5.8095	5.0672	2.1515	3.8750	7.0193	6.4180	1.0858	3.4010	7.2856	2.1571	5.9198	4.5628	2.4723	4.9606	7.9114	6.9460		4.3014	8.3289	2.4884
H20	4.6646	3.4172	5.0672	5.8095	3.8750	2.1515	6.4180	7.0193	3.4010	1.0858	7.2856	2.1571	4.5628	5.9198	4.9606	2.4723	6.9460	7.9114	4.3014		8.3289	2.4884
H21	3.9073	5.3909	3.4065	3.4065	6.2309	6.2309	2.1590	2.1590	7.6049	7.6049	1.0856	8.2126	4.3001	4.3001	5.9745	5.9745	2.4884	2.4884	8.3289	8.3289		9.2982
H22	5.3909	3.9073	6.2309	6.2309	3.4065	3.4065	7.6049	7.6049	2.1590	2.1590	8.2126	1.0856	5.9745	5.9745	4.3001	4.3001	8.3289	8.3289	2.4884	2.4884	9.2982

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.874	C1	C2	C6	120.874
C1	C3	C7	120.878	C1	C3	H13	119.369
C1	C4	C8	120.878	C1	C4	H14	119.369
C2	C1	C3	120.874	C2	C1	C4	120.874
C2	C5	C9	120.878	C2	C5	H15	119.369
C2	C6	C10	120.878	C2	C6	H16	119.369
C3	C1	C4	118.252	C3	C7	C11	120.244
C3	C7	H17	119.703	C4	C8	C11	120.244
C4	C8	H18	119.703	C5	C2	C6	118.252
C5	C9	C12	120.244	C5	C9	H19	119.703
C6	C10	C12	120.244	C6	C10	H20	119.703
C7	C3	H13	119.733	C7	C11	C8	119.503
C7	C11	H21	120.248	C8	C4	H14	119.733
C8	C11	H21	120.248	C9	C5	H15	119.733
C9	C12	C10	119.503	C9	C12	H22	120.248
C10	C6	H16	119.733	C10	C12	H22	120.248
C11	C7	H17	120.050	C11	C8	H18	120.050
C12	C9	H19	120.050	C12	C10	H20	120.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	C	-0.163
4	C	-0.163
5	C	-0.163
6	C	-0.163
7	C	-0.172
8	C	-0.172
9	C	-0.172
10	C	-0.172
11	C	-0.152
12	C	-0.152
13	H	0.166
14	H	0.166
15	H	0.166
16	H	0.166
17	H	0.161
18	H	0.161
19	H	0.161
20	H	0.161
21	H	0.161
22	H	0.161

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	-74.071	0.000	0.000
y	0.000	-62.200	0.000
z	0.000	0.000	-60.306

Traceless
	x	y	z
x	-12.818	0.000	0.000
y	0.000	4.989	0.000
z	0.000	0.000	7.830

Polar
3z²-r²	15.659
x²-y²	-11.871
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	7.082	0.000	0.000
y	0.000	17.493	0.000
z	0.000	0.000	27.600

<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: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)