CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-463.234466
Energy at 298.15K	-463.244747
Nuclear repulsion energy	594.619403

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3106	0.00
2	A	3211	3086	0.00
3	A	3188	3065	0.00
4	A	1655	1591	0.00
5	A	1544	1484	0.00
6	A	1317	1266	0.00
7	A	1235	1187	0.00
8	A	1055	1014	0.00
9	A	1023	983	0.00
10	A	1012	973	0.00
11	A	883	849	0.00
12	A	753	724	0.00
13	A	425	409	0.00
14	A	317	305	0.00
15	A	68	65	0.00
16	B₁	3230	3104	45.28
17	B₁	3206	3082	43.45
18	B₁	3187	3064	9.34
19	B₁	1653	1589	15.35
20	B₁	1513	1454	46.52
21	B₁	1222	1174	0.28
22	B₁	1071	1029	5.89
23	B₁	1027	987	6.18
24	B₁	1016	977	1.15
25	B₁	1005	966	1.56
26	B₁	883	849	0.43
27	B₁	627	603	7.82
28	B₁	420	404	0.21
29	B₂	3218	3093	71.20
30	B₂	3196	3072	6.29
31	B₂	1617	1554	5.35
32	B₂	1462	1405	12.34
33	B₂	1388	1334	0.25
34	B₂	1334	1282	3.49
35	B₂	1207	1160	0.05
36	B₂	1109	1066	12.85
37	B₂	1038	998	0.07
38	B₂	966	929	1.83
39	B₂	817	785	9.98
40	B₂	725	697	10.29
41	B₂	644	619	0.00
42	B₂	568	546	3.06
43	B₂	269	258	0.03
44	B₂	137	132	0.12
45	B₃	3214	3090	10.73
46	B₃	3193	3069	0.01
47	B₃	1633	1569	0.28
48	B₃	1489	1431	1.31
49	B₃	1373	1320	0.02
50	B₃	1365	1312	0.01
51	B₃	1205	1159	0.00
52	B₃	1114	1071	0.72
53	B₃	1038	998	0.23
54	B₃	950	913	3.84
55	B₃	775	745	141.29
56	B₃	730	701	70.87
57	B₃	630	605	0.02
58	B₃	497	478	9.73
59	B₃	384	369	0.51
60	B₃	97	93	1.25

Unscaled Zero Point Vibrational Energy (zpe) 40179.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 38620.5 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/LANL2DZ

A	B	C
0.09399	0.01801	0.01555

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

Geometric Data calculated at B3LYP/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	-0.358	1.160	1.475
C4	0.358	-1.160	1.475
C5	-0.358	-1.160	-1.475
C6	0.358	1.160	-1.475
C7	-0.357	1.162	2.880
C8	0.357	-1.162	2.880
C9	-0.357	-1.162	-2.880
C10	0.357	1.162	-2.880
C11	0.000	0.000	3.592
C12	0.000	0.000	-3.592
H13	-0.665	2.056	0.941
H14	0.665	-2.056	0.941
H15	-0.665	-2.056	-0.941
H16	0.665	2.056	-0.941
H17	-0.643	2.063	3.419
H18	0.643	-2.063	3.419
H19	-0.643	-2.063	-3.419
H20	0.643	2.063	-3.419
H21	0.000	0.000	4.679
H22	0.000	0.000	-4.679

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		1.4921	1.4162	1.4162	2.5311	2.5311	2.4563	2.4563	3.8248	3.8248	2.8457	4.3378	2.1700	2.1700	2.7416	2.7416	3.4367	3.4367	4.6917	4.6917	3.9331	5.4252
C2	1.4921		2.5311	2.5311	1.4162	1.4162	3.8248	3.8248	2.4563	2.4563	4.3378	2.8457	2.7416	2.7416	2.1700	2.1700	4.6917	4.6917	3.4367	3.4367	5.4252	3.9331
C3	1.4162	2.5311		2.4287	3.7533	3.0350	1.4057	2.8071	4.9358	4.4134	2.4405	5.2100	1.0873	3.4174	4.0346	2.7718	2.1619	3.8947	5.8665	5.0754	3.4267	6.2726
C4	1.4162	2.5311	2.4287		3.0350	3.7533	2.8071	1.4057	4.4134	4.9358	2.4405	5.2100	3.4174	1.0873	2.7718	4.0346	3.8947	2.1619	5.0754	5.8665	3.4267	6.2726
C5	2.5311	1.4162	3.7533	3.0350		2.4287	4.9358	4.4134	1.4057	2.8071	5.2100	2.4405	4.0346	2.7718	1.0873	3.4174	5.8665	5.0754	2.1619	3.8947	6.2726	3.4267
C6	2.5311	1.4162	3.0350	3.7533	2.4287		4.4134	4.9358	2.8071	1.4057	5.2100	2.4405	2.7718	4.0346	3.4174	1.0873	5.0754	5.8665	3.8947	2.1619	6.2726	3.4267
C7	2.4563	3.8248	1.4057	2.8071	4.9358	4.4134		2.4310	6.2120	5.8049	1.4083	6.5853	2.1580	3.8941	5.0055	4.0553	1.0876	3.4188	7.0823	6.4411	2.1709	7.6567
C8	2.4563	3.8248	2.8071	1.4057	4.4134	4.9358	2.4310		5.8049	6.2120	1.4083	6.5853	3.8941	2.1580	4.0553	5.0055	3.4188	1.0876	6.4411	7.0823	2.1709	7.6567
C9	3.8248	2.4563	4.9358	4.4134	1.4057	2.8071	6.2120	5.8049		2.4310	6.5853	1.4083	5.0055	4.0553	2.1580	3.8941	7.0823	6.4411	1.0876	3.4188	7.6567	2.1709
C10	3.8248	2.4563	4.4134	4.9358	2.8071	1.4057	5.8049	6.2120	2.4310		6.5853	1.4083	4.0553	5.0055	3.8941	2.1580	6.4411	7.0823	3.4188	1.0876	7.6567	2.1709
C11	2.8457	4.3378	2.4405	2.4405	5.2100	5.2100	1.4083	1.4083	6.5853	6.5853		7.1835	3.4202	3.4202	5.0214	5.0214	2.1676	2.1676	7.3357	7.3357	1.0874	8.2709
C12	4.3378	2.8457	5.2100	5.2100	2.4405	2.4405	6.5853	6.5853	1.4083	1.4083	7.1835		5.0214	5.0214	3.4202	3.4202	7.3357	7.3357	2.1676	2.1676	8.2709	1.0874
H13	2.1700	2.7416	1.0873	3.4174	4.0346	2.7718	2.1580	3.8941	5.0055	4.0553	3.4202	5.0214		4.3224	4.5229	2.3039	2.4778	4.9817	5.9978	4.5512	4.3181	6.0212
H14	2.1700	2.7416	3.4174	1.0873	2.7718	4.0346	3.8941	2.1580	4.0553	5.0055	3.4202	5.0214	4.3224		2.3039	4.5229	4.9817	2.4778	4.5512	5.9978	4.3181	6.0212
H15	2.7416	2.1700	4.0346	2.7718	1.0873	3.4174	5.0055	4.0553	2.1580	3.8941	5.0214	3.4202	4.5229	2.3039		4.3224	5.9978	4.5512	2.4778	4.9817	6.0212	4.3181
H16	2.7416	2.1700	2.7718	4.0346	3.4174	1.0873	4.0553	5.0055	3.8941	2.1580	5.0214	3.4202	2.3039	4.5229	4.3224		4.5512	5.9978	4.9817	2.4778	6.0212	4.3181
H17	3.4367	4.6917	2.1619	3.8947	5.8665	5.0754	1.0876	3.4188	7.0823	6.4411	2.1676	7.3357	2.4778	4.9817	5.9978	4.5512		4.3213	7.9855	6.9569	2.5015	8.3810
H18	3.4367	4.6917	3.8947	2.1619	5.0754	5.8665	3.4188	1.0876	6.4411	7.0823	2.1676	7.3357	4.9817	2.4778	4.5512	5.9978	4.3213		6.9569	7.9855	2.5015	8.3810
H19	4.6917	3.4367	5.8665	5.0754	2.1619	3.8947	7.0823	6.4411	1.0876	3.4188	7.3357	2.1676	5.9978	4.5512	2.4778	4.9817	7.9855	6.9569		4.3213	8.3810	2.5015
H20	4.6917	3.4367	5.0754	5.8665	3.8947	2.1619	6.4411	7.0823	3.4188	1.0876	7.3357	2.1676	4.5512	5.9978	4.9817	2.4778	6.9569	7.9855	4.3213		8.3810	2.5015
H21	3.9331	5.4252	3.4267	3.4267	6.2726	6.2726	2.1709	2.1709	7.6567	7.6567	1.0874	8.2709	4.3181	4.3181	6.0212	6.0212	2.5015	2.5015	8.3810	8.3810		9.3582
H22	5.4252	3.9331	6.2726	6.2726	3.4267	3.4267	7.6567	7.6567	2.1709	2.1709	8.2709	1.0874	6.0212	6.0212	4.3181	4.3181	8.3810	8.3810	2.5015	2.5015	9.3582

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.969	C1	C2	C6	120.969
C1	C3	C7	121.017	C1	C3	H13	119.594
C1	C4	C8	121.017	C1	C4	H14	119.594
C2	C1	C3	120.969	C2	C1	C4	120.969
C2	C5	C9	121.017	C2	C5	H15	119.594
C2	C6	C10	121.017	C2	C6	H16	119.594
C3	C1	C4	118.062	C3	C7	C11	120.287
C3	C7	H17	119.701	C4	C8	C11	120.287
C4	C8	H18	119.701	C5	C2	C6	118.062
C5	C9	C12	120.287	C5	C9	H19	119.701
C6	C10	C12	120.287	C6	C10	H20	119.701
C7	C3	H13	119.366	C7	C11	C8	119.330
C7	C11	H21	120.335	C8	C4	H14	119.366
C8	C11	H21	120.335	C9	C5	H15	119.366
C9	C12	C10	119.330	C9	C12	H22	120.335
C10	C6	H16	119.366	C10	C12	H22	120.335
C11	C7	H17	120.010	C11	C8	H18	120.010
C12	C9	H19	120.010	C12	C10	H20	120.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.339
2	C	0.339
3	C	-0.388
4	C	-0.388
5	C	-0.388
6	C	-0.388
7	C	-0.226
8	C	-0.226
9	C	-0.226
10	C	-0.226
11	C	-0.233
12	C	-0.233
13	H	0.231
14	H	0.231
15	H	0.231
16	H	0.231
17	H	0.218
18	H	0.218
19	H	0.218
20	H	0.218
21	H	0.223
22	H	0.223

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	-76.095	0.000	0.000
y	0.000	-61.875	0.000
z	0.000	0.000	-60.449

Traceless
	x	y	z
x	-14.934	0.000	0.000
y	0.000	6.397	0.000
z	0.000	0.000	8.536

Polar
3z²-r²	17.073
x²-y²	-14.221
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	8.275	0.000	0.000
y	0.000	17.959	0.000
z	0.000	0.000	28.238

<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/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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)