CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-463.204531
Energy at 298.15K	-463.214922
Nuclear repulsion energy	597.506508

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3104	0.00
2	A	3210	3088	0.00
3	A	3190	3068	0.00
4	A	1661	1598	0.00
5	A	1566	1507	0.00
6	A	1326	1276	0.00
7	A	1247	1199	0.00
8	A	1070	1030	0.00
9	A	1039	999	0.00
10	A	1003	964	0.00
11	A	881	848	0.00
12	A	770	741	0.00
13	A	431	415	0.00
14	A	321	308	0.00
15	A	71	68	0.00
16	B₁	3224	3102	43.12
17	B₁	3206	3084	41.12
18	B₁	3189	3068	8.75
19	B₁	1663	1600	11.53
20	B₁	1545	1486	35.49
21	B₁	1237	1190	0.69
22	B₁	1084	1043	2.24
23	B₁	1050	1010	5.09
24	B₁	1023	984	0.70
25	B₁	1001	963	0.73
26	B₁	881	847	0.54
27	B₁	643	618	6.84
28	B₁	424	408	0.27
29	B₂	3216	3094	64.41
30	B₂	3197	3076	8.30
31	B₂	1628	1566	4.90
32	B₂	1491	1434	8.36
33	B₂	1394	1341	1.49
34	B₂	1337	1286	2.67
35	B₂	1224	1177	0.05
36	B₂	1122	1080	6.02
37	B₂	1031	992	0.07
38	B₂	964	928	1.09
39	B₂	817	786	6.25
40	B₂	729	702	7.96
41	B₂	659	634	0.01
42	B₂	572	550	2.03
43	B₂	275	264	0.02
44	B₂	132	127	0.07
45	B₃	3213	3091	11.19
46	B₃	3195	3073	0.02
47	B₃	1642	1580	0.10
48	B₃	1518	1460	1.43
49	B₃	1394	1341	0.08
50	B₃	1360	1308	0.00
51	B₃	1223	1176	0.00
52	B₃	1130	1087	0.31
53	B₃	1030	991	0.33
54	B₃	946	910	3.94
55	B₃	772	743	86.01
56	B₃	731	704	49.40
57	B₃	646	621	0.01
58	B₃	509	490	5.80
59	B₃	382	367	0.20
60	B₃	97	94	0.68

Unscaled Zero Point Vibrational Energy (zpe) 40377.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 38843.6 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 B3LYP/6-31G

A	B	C
0.09489	0.01814	0.01576

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.744
C2	0.000	0.000	-0.744
C3	-0.389	1.145	1.468
C4	0.389	-1.145	1.468
C5	-0.389	-1.145	-1.468
C6	0.389	1.145	-1.468
C7	-0.388	1.145	2.865
C8	0.388	-1.145	2.865
C9	-0.388	-1.145	-2.865
C10	0.388	1.145	-2.865
C11	0.000	0.000	3.571
C12	0.000	0.000	-3.571
H13	-0.718	2.029	0.931
H14	0.718	-2.029	0.931
H15	-0.718	-2.029	-0.931
H16	0.718	2.029	-0.931
H17	-0.699	2.036	3.403
H18	0.699	-2.036	3.403
H19	-0.699	-2.036	-3.403
H20	0.699	2.036	-3.403
H21	0.000	0.000	4.656
H22	0.000	0.000	-4.656

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		1.4874	1.4092	1.4092	2.5204	2.5204	2.4421	2.4421	3.8063	3.8063	2.8272	4.3147	2.1600	2.1600	2.7268	2.7268	3.4212	3.4212	4.6721	4.6721	3.9126	5.4001
C2	1.4874		2.5204	2.5204	1.4092	1.4092	3.8063	3.8063	2.4421	2.4421	4.3147	2.8272	2.7268	2.7268	2.1600	2.1600	4.6721	4.6721	3.4212	3.4212	5.4001	3.9126
C3	1.4092	2.5204		2.4177	3.7227	3.0372	1.3976	2.7928	4.9010	4.4025	2.4258	5.1818	1.0853	3.4033	3.9913	2.7861	2.1529	3.8784	5.8254	5.0700	3.4100	6.2424
C4	1.4092	2.5204	2.4177		3.0372	3.7227	2.7928	1.3976	4.4025	4.9010	2.4258	5.1818	3.4033	1.0853	2.7861	3.9913	3.8784	2.1529	5.0700	5.8254	3.4100	6.2424
C5	2.5204	1.4092	3.7227	3.0372		2.4177	4.9010	4.4025	1.3976	2.7928	5.1818	2.4258	3.9913	2.7861	1.0853	3.4033	5.8254	5.0700	2.1529	3.8784	6.2424	3.4100
C6	2.5204	1.4092	3.0372	3.7227	2.4177		4.4025	4.9010	2.7928	1.3976	5.1818	2.4258	2.7861	3.9913	3.4033	1.0853	5.0700	5.8254	3.8784	2.1529	6.2424	3.4100
C7	2.4421	3.8063	1.3976	2.7928	4.9010	4.4025		2.4180	6.1716	5.7833	1.3998	6.5490	2.1522	3.8778	4.9592	4.0519	1.0857	3.4039	7.0362	6.4242	2.1608	7.6184
C8	2.4421	3.8063	2.7928	1.3976	4.4025	4.9010	2.4180		5.7833	6.1716	1.3998	6.5490	3.8778	2.1522	4.0519	4.9592	3.4039	1.0857	6.4242	7.0362	2.1608	7.6184
C9	3.8063	2.4421	4.9010	4.4025	1.3976	2.7928	6.1716	5.7833		2.4180	6.5490	1.3998	4.9592	4.0519	2.1522	3.8778	7.0362	6.4242	1.0857	3.4039	7.6184	2.1608
C10	3.8063	2.4421	4.4025	4.9010	2.7928	1.3976	5.7833	6.1716	2.4180		6.5490	1.3998	4.0519	4.9592	3.8778	2.1522	6.4242	7.0362	3.4039	1.0857	7.6184	2.1608
C11	2.8272	4.3147	2.4258	2.4258	5.1818	5.1818	1.3998	1.3998	6.5490	6.5490		7.1419	3.4059	3.4059	4.9898	4.9898	2.1587	2.1587	7.2986	7.2986	1.0854	8.2273
C12	4.3147	2.8272	5.1818	5.1818	2.4258	2.4258	6.5490	6.5490	1.3998	1.3998	7.1419		4.9898	4.9898	3.4059	3.4059	7.2986	7.2986	2.1587	2.1587	8.2273	1.0854
H13	2.1600	2.7268	1.0853	3.4033	3.9913	2.7861	2.1522	3.8778	4.9592	4.0519	3.4059	4.9898		4.3038	4.4639	2.3517	2.4722	4.9635	5.9415	4.5600	4.3022	5.9874
H14	2.1600	2.7268	3.4033	1.0853	2.7861	3.9913	3.8778	2.1522	4.0519	4.9592	3.4059	4.9898	4.3038		2.3517	4.4639	4.9635	2.4722	4.5600	5.9415	4.3022	5.9874
H15	2.7268	2.1600	3.9913	2.7861	1.0853	3.4033	4.9592	4.0519	2.1522	3.8778	4.9898	3.4059	4.4639	2.3517		4.3038	5.9415	4.5600	2.4722	4.9635	5.9874	4.3022
H16	2.7268	2.1600	2.7861	3.9913	3.4033	1.0853	4.0519	4.9592	3.8778	2.1522	4.9898	3.4059	2.3517	4.4639	4.3038		4.5600	5.9415	4.9635	2.4722	5.9874	4.3022
H17	3.4212	4.6721	2.1529	3.8784	5.8254	5.0700	1.0857	3.4039	7.0362	6.4242	2.1587	7.2986	2.4722	4.9635	5.9415	4.5600		4.3044	7.9309	6.9484	2.4905	8.3419
H18	3.4212	4.6721	3.8784	2.1529	5.0700	5.8254	3.4039	1.0857	6.4242	7.0362	2.1587	7.2986	4.9635	2.4722	4.5600	5.9415	4.3044		6.9484	7.9309	2.4905	8.3419
H19	4.6721	3.4212	5.8254	5.0700	2.1529	3.8784	7.0362	6.4242	1.0857	3.4039	7.2986	2.1587	5.9415	4.5600	2.4722	4.9635	7.9309	6.9484		4.3044	8.3419	2.4905
H20	4.6721	3.4212	5.0700	5.8254	3.8784	2.1529	6.4242	7.0362	3.4039	1.0857	7.2986	2.1587	4.5600	5.9415	4.9635	2.4722	6.9484	7.9309	4.3044		8.3419	2.4905
H21	3.9126	5.4001	3.4100	3.4100	6.2424	6.2424	2.1608	2.1608	7.6184	7.6184	1.0854	8.2273	4.3022	4.3022	5.9874	5.9874	2.4905	2.4905	8.3419	8.3419		9.3127
H22	5.4001	3.9126	6.2424	6.2424	3.4100	3.4100	7.6184	7.6184	2.1608	2.1608	8.2273	1.0854	5.9874	5.9874	4.3022	4.3022	8.3419	8.3419	2.4905	2.4905	9.3127

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.923	C1	C2	C6	120.923
C1	C3	C7	120.928	C1	C3	H13	119.409
C1	C4	C8	120.928	C1	C4	H14	119.409
C2	C1	C3	120.923	C2	C1	C4	120.923
C2	C5	C9	120.928	C2	C5	H15	119.409
C2	C6	C10	120.928	C2	C6	H16	119.409
C3	C1	C4	118.154	C3	C7	C11	120.259
C3	C7	H17	119.688	C4	C8	C11	120.259
C4	C8	H18	119.688	C5	C2	C6	118.154
C5	C9	C12	120.259	C5	C9	H19	119.688
C6	C10	C12	120.259	C6	C10	H20	119.688
C7	C3	H13	119.644	C7	C11	C8	119.471
C7	C11	H21	120.264	C8	C4	H14	119.644
C8	C11	H21	120.264	C9	C5	H15	119.644
C9	C12	C10	119.471	C9	C12	H22	120.264
C10	C6	H16	119.644	C10	C12	H22	120.264
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 B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.028
2	C	0.028
3	C	-0.139
4	C	-0.139
5	C	-0.139
6	C	-0.139
7	C	-0.135
8	C	-0.135
9	C	-0.135
10	C	-0.135
11	C	-0.117
12	C	-0.117
13	H	0.130
14	H	0.130
15	H	0.130
16	H	0.130
17	H	0.126
18	H	0.126
19	H	0.126
20	H	0.126
21	H	0.125
22	H	0.125

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	-74.055	0.000	0.000
y	0.000	-63.058	0.000
z	0.000	0.000	-61.435

Traceless
	x	y	z
x	-11.809	0.000	0.000
y	0.000	4.687	0.000
z	0.000	0.000	7.122

Polar
3z²-r²	14.243
x²-y²	-10.997
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	6.933	0.000	0.000
y	0.000	17.631	0.000
z	0.000	0.000	27.813

<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: B3LYP/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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)