CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-460.271845
Energy at 298.15K	-460.282739
Nuclear repulsion energy	602.639090

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3373	3045	0.00
2	A	3358	3031	0.00
3	A	3337	3012	0.00
4	A	1814	1637	0.00
5	A	1678	1515	0.00
6	A	1404	1267	0.00
7	A	1300	1174	0.00
8	A	1131	1021	0.00
9	A	1106	999	0.00
10	A	1089	982	0.00
11	A	960	866	0.00
12	A	807	728	0.00
13	A	461	416	0.00
14	A	330	298	0.00
15	A	68	61	0.00
16	B₁	3372	3043	39.36
17	B₁	3355	3028	47.99
18	B₁	3336	3011	7.39
19	B₁	1803	1628	16.02
20	B₁	1652	1491	46.02
21	B₁	1296	1169	0.44
22	B₁	1149	1037	1.14
23	B₁	1104	996	0.07
24	B₁	1100	993	5.99
25	B₁	1084	978	0.16
26	B₁	958	864	0.13
27	B₁	668	603	7.73
28	B₁	454	410	0.28
29	B₂	3365	3038	60.71
30	B₂	3346	3020	9.00
31	B₂	1767	1595	5.96
32	B₂	1589	1434	12.20
33	B₂	1458	1316	2.46
34	B₂	1322	1193	0.11
35	B₂	1202	1085	0.00
36	B₂	1183	1068	4.77
37	B₂	1124	1015	0.07
38	B₂	1053	950	1.23
39	B₂	878	793	9.53
40	B₂	782	705	10.49
41	B₂	685	619	0.05
42	B₂	609	550	2.99
43	B₂	298	269	0.05
44	B₂	131	118	0.13
45	B₃	3362	3035	15.36
46	B₃	3344	3018	0.13
47	B₃	1785	1611	0.28
48	B₃	1620	1462	2.61
49	B₃	1473	1329	0.03
50	B₃	1335	1205	0.02
51	B₃	1220	1101	0.08
52	B₃	1179	1064	0.27
53	B₃	1124	1015	0.23
54	B₃	1034	933	3.73
55	B₃	835	754	91.94
56	B₃	780	704	36.57
57	B₃	674	608	0.00
58	B₃	553	499	6.92
59	B₃	391	353	0.11
60	B₃	105	95	0.76

Unscaled Zero Point Vibrational Energy (zpe) 42574.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 38428.0 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/6-31G**

A	B	C
0.09691	0.01826	0.01613

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

Geometric Data calculated at HF/6-31G**

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	-0.462	1.103	1.459
C4	0.462	-1.103	1.459
C5	-0.462	-1.103	-1.459
C6	0.462	1.103	-1.459
C7	-0.462	1.103	2.844
C8	0.462	-1.103	2.844
C9	-0.462	-1.103	-2.844
C10	0.462	1.103	-2.844
C11	0.000	0.000	3.542
C12	0.000	0.000	-3.542
H13	-0.842	1.957	0.928
H14	0.842	-1.957	0.928
H15	-0.842	-1.957	-0.928
H16	0.842	1.957	-0.928
H17	-0.830	1.963	3.376
H18	0.830	-1.963	3.376
H19	-0.830	-1.963	-3.376
H20	0.830	1.963	-3.376
H21	0.000	0.000	4.617
H22	0.000	0.000	-4.617

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		1.4911	1.3926	1.3926	2.5082	2.5082	2.4151	2.4151	3.7832	3.7832	2.7961	4.2872	2.1386	2.1386	2.7093	2.7093	3.3854	3.3854	4.6399	4.6399	3.8717	5.3628
C2	1.4911		2.5082	2.5082	1.3926	1.3926	3.7832	3.7832	2.4151	2.4151	4.2872	2.7961	2.7093	2.7093	2.1386	2.1386	4.6399	4.6399	3.3854	3.3854	5.3628	3.8717
C3	1.3926	2.5082		2.3918	3.6583	3.0613	1.3844	2.7638	4.8355	4.4009	2.4014	5.1418	1.0755	3.3688	3.8995	2.8511	2.1328	3.8397	5.7371	5.0782	3.3770	6.1930
C4	1.3926	2.5082	2.3918		3.0613	3.6583	2.7638	1.3844	4.4009	4.8355	2.4014	5.1418	3.3688	1.0755	2.8511	3.8995	3.8397	2.1328	5.0782	5.7371	3.3770	6.1930
C5	2.5082	1.3926	3.6583	3.0613		2.3918	4.8355	4.4009	1.3844	2.7638	5.1418	2.4014	3.8995	2.8511	1.0755	3.3688	5.7371	5.0782	2.1328	3.8397	6.1930	3.3770
C6	2.5082	1.3926	3.0613	3.6583	2.3918		4.4009	4.8355	2.7638	1.3844	5.1418	2.4014	2.8511	3.8995	3.3688	1.0755	5.0782	5.7371	3.8397	2.1328	6.1930	3.3770
C7	2.4151	3.7832	1.3844	2.7638	4.8355	4.4009		2.3925	6.1003	5.7618	1.3850	6.4963	2.1317	3.8392	4.8718	4.0808	1.0759	3.3697	6.9442	6.4102	2.1394	7.5562
C8	2.4151	3.7832	2.7638	1.3844	4.4009	4.8355	2.3925		5.7618	6.1003	1.3850	6.4963	3.8392	2.1317	4.0808	4.8718	3.3697	1.0759	6.4102	6.9442	2.1394	7.5562
C9	3.7832	2.4151	4.8355	4.4009	1.3844	2.7638	6.1003	5.7618		2.3925	6.4963	1.3850	4.8718	4.0808	2.1317	3.8392	6.9442	6.4102	1.0759	3.3697	7.5562	2.1394
C10	3.7832	2.4151	4.4009	4.8355	2.7638	1.3844	5.7618	6.1003	2.3925		6.4963	1.3850	4.0808	4.8718	3.8392	2.1317	6.4102	6.9442	3.3697	1.0759	7.5562	2.1394
C11	2.7961	4.2872	2.4014	2.4014	5.1418	5.1418	1.3850	1.3850	6.4963	6.4963		7.0832	3.3724	3.3724	4.9513	4.9513	2.1376	2.1376	7.2384	7.2384	1.0757	8.1589
C12	4.2872	2.7961	5.1418	5.1418	2.4014	2.4014	6.4963	6.4963	1.3850	1.3850	7.0832		4.9513	4.9513	3.3724	3.3724	7.2384	7.2384	2.1376	2.1376	8.1589	1.0757
H13	2.1386	2.7093	1.0755	3.3688	3.8995	2.8511	2.1317	3.8392	4.8718	4.0808	3.3724	4.9513		4.2616	4.3319	2.5062	2.4483	4.9151	5.8215	4.6171	4.2607	5.9403
H14	2.1386	2.7093	3.3688	1.0755	2.8511	3.8995	3.8392	2.1317	4.0808	4.8718	3.3724	4.9513	4.2616		2.5062	4.3319	4.9151	2.4483	4.6171	5.8215	4.2607	5.9403
H15	2.7093	2.1386	3.8995	2.8511	1.0755	3.3688	4.8718	4.0808	2.1317	3.8392	4.9513	3.3724	4.3319	2.5062		4.2616	5.8215	4.6171	2.4483	4.9151	5.9403	4.2607
H16	2.7093	2.1386	2.8511	3.8995	3.3688	1.0755	4.0808	4.8718	3.8392	2.1317	4.9513	3.3724	2.5062	4.3319	4.2616		4.6171	5.8215	4.9151	2.4483	5.9403	4.2607
H17	3.3854	4.6399	2.1328	3.8397	5.7371	5.0782	1.0759	3.3697	6.9442	6.4102	2.1376	7.2384	2.4483	4.9151	5.8215	4.6171		4.2624	7.8104	6.9529	2.4663	8.2725
H18	3.3854	4.6399	3.8397	2.1328	5.0782	5.7371	3.3697	1.0759	6.4102	6.9442	2.1376	7.2384	4.9151	2.4483	4.6171	5.8215	4.2624		6.9529	7.8104	2.4663	8.2725
H19	4.6399	3.3854	5.7371	5.0782	2.1328	3.8397	6.9442	6.4102	1.0759	3.3697	7.2384	2.1376	5.8215	4.6171	2.4483	4.9151	7.8104	6.9529		4.2624	8.2725	2.4663
H20	4.6399	3.3854	5.0782	5.7371	3.8397	2.1328	6.4102	6.9442	3.3697	1.0759	7.2384	2.1376	4.6171	5.8215	4.9151	2.4483	6.9529	7.8104	4.2624		8.2725	2.4663
H21	3.8717	5.3628	3.3770	3.3770	6.1930	6.1930	2.1394	2.1394	7.5562	7.5562	1.0757	8.1589	4.2607	4.2607	5.9403	5.9403	2.4663	2.4663	8.2725	8.2725		9.2346
H22	5.3628	3.8717	6.1930	6.1930	3.3770	3.3770	7.5562	7.5562	2.1394	2.1394	8.1589	1.0757	5.9403	5.9403	4.2607	4.2607	8.2725	8.2725	2.4663	2.4663	9.2346

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.826	C1	C2	C6	120.826
C1	C3	C7	120.840	C1	C3	H13	119.548
C1	C4	C8	120.840	C1	C4	H14	119.548
C2	C1	C3	120.826	C2	C1	C4	120.826
C2	C5	C9	120.840	C2	C5	H15	119.548
C2	C6	C10	120.840	C2	C6	H16	119.548
C3	C1	C4	118.348	C3	C7	C11	120.251
C3	C7	H17	119.671	C4	C8	C11	120.251
C4	C8	H18	119.671	C5	C2	C6	118.348
C5	C9	C12	120.251	C5	C9	H19	119.671
C6	C10	C12	120.251	C6	C10	H20	119.671
C7	C3	H13	119.600	C7	C11	C8	119.471
C7	C11	H21	120.265	C8	C4	H14	119.600
C8	C11	H21	120.265	C9	C5	H15	119.600
C9	C12	C10	119.471	C9	C12	H22	120.265
C10	C6	H16	119.600	C10	C12	H22	120.265
C11	C7	H17	120.077	C11	C8	H18	120.077
C12	C9	H19	120.077	C12	C10	H20	120.077

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.013
2	C	-0.013
3	C	-0.150
4	C	-0.150
5	C	-0.150
6	C	-0.150
7	C	-0.147
8	C	-0.147
9	C	-0.147
10	C	-0.147
11	C	-0.152
12	C	-0.152
13	H	0.155
14	H	0.155
15	H	0.155
16	H	0.155
17	H	0.150
18	H	0.150
19	H	0.150
20	H	0.150
21	H	0.149
22	H	0.149

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	-74.586	0.000	0.000
y	0.000	-63.486	0.000
z	0.000	0.000	-61.242

Traceless
	x	y	z
x	-12.222	0.000	0.000
y	0.000	4.428	0.000
z	0.000	0.000	7.794

Polar
3z²-r²	15.588
x²-y²	-11.100
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	8.027	0.000	0.000
y	0.000	16.682	0.000
z	0.000	0.000	25.300

<r²> (average value of r²) Å²

<r²>	640.514
(<r²>)^1/2	25.308

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HF/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: HF/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)