CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-460.414985
Energy at 298.15K	-460.425877
HF Energy	-460.414985
Nuclear repulsion energy	604.070460

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3351	3037	0.00
2	A	3337	3025	0.00
3	A	3315	3005	0.00
4	A	1792	1624	0.00
5	A	1667	1511	0.00
6	A	1393	1263	0.00
7	A	1295	1174	0.00
8	A	1122	1017	0.00
9	A	1108	1004	0.00
10	A	1085	983	0.00
11	A	954	865	0.00
12	A	804	729	0.00
13	A	460	417	0.00
14	A	329	298	0.00
15	A	65	59	0.00
16	B₁	3349	3036	28.63
17	B₁	3334	3022	39.83
18	B₁	3314	3004	6.49
19	B₁	1782	1616	20.37
20	B₁	1643	1489	42.74
21	B₁	1291	1170	0.11
22	B₁	1142	1035	0.75
23	B₁	1106	1002	0.01
24	B₁	1099	996	6.22
25	B₁	1075	974	1.53
26	B₁	954	864	0.06
27	B₁	667	605	7.60
28	B₁	454	411	0.38
29	B₂	3344	3031	45.60
30	B₂	3325	3013	8.74
31	B₂	1747	1584	5.61
32	B₂	1579	1432	10.36
33	B₂	1454	1318	2.42
34	B₂	1311	1189	0.02
35	B₂	1180	1070	1.22
36	B₂	1173	1063	3.66
37	B₂	1117	1013	0.06
38	B₂	1052	953	1.46
39	B₂	878	795	10.90
40	B₂	777	705	14.35
41	B₂	684	620	0.09
42	B₂	609	552	4.15
43	B₂	296	268	0.02
44	B₂	132	119	0.18
45	B₃	3341	3028	10.65
46	B₃	3322	3011	0.33
47	B₃	1764	1599	0.50
48	B₃	1609	1459	2.19
49	B₃	1472	1334	0.06
50	B₃	1323	1199	0.09
51	B₃	1204	1091	0.37
52	B₃	1165	1056	0.22
53	B₃	1118	1013	0.09
54	B₃	1033	936	3.12
55	B₃	832	754	102.29
56	B₃	778	706	52.01
57	B₃	672	609	0.00
58	B₃	551	500	9.95
59	B₃	391	355	0.26
60	B₃	104	94	1.04

Unscaled Zero Point Vibrational Energy (zpe) 42310.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 38350.0 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/Def2TZVPP

A	B	C
0.09747	0.01834	0.01619

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

Geometric Data calculated at HF/Def2TZVPP

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	-0.458	1.097	1.460
C4	0.458	-1.097	1.460
C5	-0.458	-1.097	-1.460
C6	0.458	1.097	-1.460
C7	-0.459	1.098	2.839
C8	0.459	-1.098	2.839
C9	-0.459	-1.098	-2.839
C10	0.459	1.098	-2.839
C11	0.000	0.000	3.535
C12	0.000	0.000	-3.535
H13	-0.836	1.949	0.932
H14	0.836	-1.949	0.932
H15	-0.836	-1.949	-0.932
H16	0.836	1.949	-0.932
H17	-0.812	1.959	3.371
H18	0.812	-1.959	3.371
H19	-0.812	-1.959	-3.371
H20	0.812	1.959	-3.371
H21	0.000	0.000	4.607
H22	0.000	0.000	-4.607

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		1.4886	1.3882	1.3882	2.5049	2.5049	2.4095	2.4095	3.7761	3.7761	2.7907	4.2794	2.1294	2.1294	2.7038	2.7038	3.3765	3.3765	4.6302	4.6302	3.8627	5.3513
C2	1.4886		2.5049	2.5049	1.3882	1.3882	3.7761	3.7761	2.4095	2.4095	4.2794	2.7907	2.7038	2.7038	2.1294	2.1294	4.6302	4.6302	3.3765	3.3765	5.3513	3.8627
C3	1.3882	2.5049		2.3786	3.6535	3.0610	1.3791	2.7502	4.8277	4.3965	2.3914	5.1350	1.0710	3.3521	3.8926	2.8505	2.1262	3.8224	5.7285	5.0697	3.3639	6.1828
C4	1.3882	2.5049	2.3786		3.0610	3.6535	2.7502	1.3791	4.3965	4.8277	2.3914	5.1350	3.3521	1.0710	2.8505	3.8926	3.8224	2.1262	5.0697	5.7285	3.3639	6.1828
C5	2.5049	1.3882	3.6535	3.0610		2.3786	4.8277	4.3965	1.3791	2.7502	5.1350	2.3914	3.8926	2.8505	1.0710	3.3521	5.7285	5.0697	2.1262	3.8224	6.1828	3.3639
C6	2.5049	1.3882	3.0610	3.6535	2.3786		4.3965	4.8277	2.7502	1.3791	5.1350	2.3914	2.8505	3.8926	3.3521	1.0710	5.0697	5.7285	3.8224	2.1262	6.1828	3.3639
C7	2.4095	3.7761	1.3791	2.7502	4.8277	4.3965		2.3802	6.0884	5.7526	1.3785	6.4846	2.1220	3.8209	4.8636	4.0779	1.0723	3.3536	6.9315	6.3979	2.1310	7.5409
C8	2.4095	3.7761	2.7502	1.3791	4.3965	4.8277	2.3802		5.7526	6.0884	1.3785	6.4846	3.8209	2.1220	4.0779	4.8636	3.3536	1.0723	6.3979	6.9315	2.1310	7.5409
C9	3.7761	2.4095	4.8277	4.3965	1.3791	2.7502	6.0884	5.7526		2.3802	6.4846	1.3785	4.8636	4.0779	2.1220	3.8209	6.9315	6.3979	1.0723	3.3536	7.5409	2.1310
C10	3.7761	2.4095	4.3965	4.8277	2.7502	1.3791	5.7526	6.0884	2.3802		6.4846	1.3785	4.0779	4.8636	3.8209	2.1220	6.3979	6.9315	3.3536	1.0723	7.5409	2.1310
C11	2.7907	4.2794	2.3914	2.3914	5.1350	5.1350	1.3785	1.3785	6.4846	6.4846		7.0701	3.3574	3.3574	4.9455	4.9455	2.1273	2.1273	7.2249	7.2249	1.0719	8.1421
C12	4.2794	2.7907	5.1350	5.1350	2.3914	2.3914	6.4846	6.4846	1.3785	1.3785	7.0701		4.9455	4.9455	3.3574	3.3574	7.2249	7.2249	2.1273	2.1273	8.1421	1.0719
H13	2.1294	2.7038	1.0710	3.3521	3.8926	2.8505	2.1220	3.8209	4.8636	4.0779	3.3574	4.9455		4.2420	4.3220	2.5043	2.4391	4.8932	5.8142	4.6086	4.2427	5.9317
H14	2.1294	2.7038	3.3521	1.0710	2.8505	3.8926	3.8209	2.1220	4.0779	4.8636	3.3574	4.9455	4.2420		2.5043	4.3220	4.8932	2.4391	4.6086	5.8142	4.2427	5.9317
H15	2.7038	2.1294	3.8926	2.8505	1.0710	3.3521	4.8636	4.0779	2.1220	3.8209	4.9455	3.3574	4.3220	2.5043		4.2420	5.8142	4.6086	2.4391	4.8932	5.9317	4.2427
H16	2.7038	2.1294	2.8505	3.8926	3.3521	1.0710	4.0779	4.8636	3.8209	2.1220	4.9455	3.3574	2.5043	4.3220	4.2420		4.6086	5.8142	4.8932	2.4391	5.9317	4.2427
H17	3.3765	4.6302	2.1262	3.8224	5.7285	5.0697	1.0723	3.3536	6.9315	6.3979	2.1273	7.2249	2.4391	4.8932	5.8142	4.6086		4.2421	7.7991	6.9358	2.4547	8.2556
H18	3.3765	4.6302	3.8224	2.1262	5.0697	5.7285	3.3536	1.0723	6.3979	6.9315	2.1273	7.2249	4.8932	2.4391	4.6086	5.8142	4.2421		6.9358	7.7991	2.4547	8.2556
H19	4.6302	3.3765	5.7285	5.0697	2.1262	3.8224	6.9315	6.3979	1.0723	3.3536	7.2249	2.1273	5.8142	4.6086	2.4391	4.8932	7.7991	6.9358		4.2421	8.2556	2.4547
H20	4.6302	3.3765	5.0697	5.7285	3.8224	2.1262	6.3979	6.9315	3.3536	1.0723	7.2249	2.1273	4.6086	5.8142	4.8932	2.4391	6.9358	7.7991	4.2421		8.2556	2.4547
H21	3.8627	5.3513	3.3639	3.3639	6.1828	6.1828	2.1310	2.1310	7.5409	7.5409	1.0719	8.1421	4.2427	4.2427	5.9317	5.9317	2.4547	2.4547	8.2556	8.2556		9.2140
H22	5.3513	3.8627	6.1828	6.1828	3.3639	3.3639	7.5409	7.5409	2.1310	2.1310	8.1421	1.0719	5.9317	5.9317	4.2427	4.2427	8.2556	8.2556	2.4547	2.4547	9.2140

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.049	C1	C2	C6	121.049
C1	C3	C7	121.084	C1	C3	H13	119.412
C1	C4	C8	121.084	C1	C4	H14	119.412
C2	C1	C3	121.049	C2	C1	C4	121.049
C2	C5	C9	121.084	C2	C5	H15	119.412
C2	C6	C10	121.084	C2	C6	H16	119.412
C3	C1	C4	117.901	C3	C7	C11	120.274
C3	C7	H17	119.787	C4	C8	C11	120.274
C4	C8	H18	119.787	C5	C2	C6	117.901
C5	C9	C12	120.274	C5	C9	H19	119.787
C6	C10	C12	120.274	C6	C10	H20	119.787
C7	C3	H13	119.491	C7	C11	C8	119.382
C7	C11	H21	120.309	C8	C4	H14	119.491
C8	C11	H21	120.309	C9	C5	H15	119.491
C9	C12	C10	119.382	C9	C12	H22	120.309
C10	C6	H16	119.491	C10	C12	H22	120.309
C11	C7	H17	119.938	C11	C8	H18	119.938
C12	C9	H19	119.938	C12	C10	H20	119.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.198
2	C	0.198
3	C	-0.191
4	C	-0.191
5	C	-0.191
6	C	-0.191
7	C	-0.092
8	C	-0.092
9	C	-0.092
10	C	-0.092
11	C	-0.096
12	C	-0.096
13	H	0.093
14	H	0.093
15	H	0.093
16	H	0.093
17	H	0.093
18	H	0.093
19	H	0.093
20	H	0.093
21	H	0.093
22	H	0.093

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	-75.942	0.000	0.000
y	0.000	-64.523	0.000
z	0.000	0.000	-62.581

Traceless
	x	y	z
x	-12.390	0.000	0.000
y	0.000	4.739	0.000
z	0.000	0.000	7.651

Polar
3z²-r²	15.303
x²-y²	-11.419
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	12.072	0.000	0.000
y	0.000	18.632	0.000
z	0.000	0.000	27.290

<r²> (average value of r²) Å²

<r²>	638.733
(<r²>)^1/2	25.273

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)