CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-460.387230
Energy at 298.15K	-460.398114
HF Energy	-460.387230
Nuclear repulsion energy	603.710862

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3049	0.00
2	A	3343	3037	0.00
3	A	3322	3018	0.00
4	A	1791	1627	0.00
5	A	1666	1513	0.00
6	A	1392	1265	0.00
7	A	1297	1179	0.00
8	A	1123	1020	0.00
9	A	1103	1002	0.00
10	A	1086	986	0.00
11	A	953	866	0.00
12	A	805	732	0.00
13	A	459	417	0.00
14	A	329	299	0.00
15	A	63	58	0.00
16	B₁	3355	3048	27.45
17	B₁	3339	3034	38.07
18	B₁	3321	3018	5.92
19	B₁	1781	1618	19.77
20	B₁	1641	1491	43.81
21	B₁	1293	1174	0.11
22	B₁	1142	1037	1.15
23	B₁	1102	1002	4.06
24	B₁	1099	999	2.46
25	B₁	1075	977	1.69
26	B₁	953	866	0.08
27	B₁	670	609	7.58
28	B₁	452	411	0.29
29	B₂	3349	3043	43.00
30	B₂	3331	3026	8.06
31	B₂	1746	1586	5.51
32	B₂	1579	1435	10.57
33	B₂	1454	1321	2.45
34	B₂	1312	1192	0.03
35	B₂	1183	1075	0.40
36	B₂	1174	1067	5.42
37	B₂	1107	1006	0.03
38	B₂	1045	950	1.56
39	B₂	870	790	13.57
40	B₂	765	695	13.79
41	B₂	686	623	0.01
42	B₂	603	548	4.10
43	B₂	296	269	0.04
44	B₂	130	118	0.20
45	B₃	3346	3040	10.44
46	B₃	3328	3024	0.29
47	B₃	1763	1602	0.41
48	B₃	1608	1461	2.51
49	B₃	1471	1337	0.09
50	B₃	1323	1202	0.08
51	B₃	1206	1096	0.40
52	B₃	1168	1061	0.29
53	B₃	1108	1007	0.08
54	B₃	1028	934	3.37
55	B₃	827	752	123.14
56	B₃	763	694	37.60
57	B₃	674	612	0.00
58	B₃	550	500	8.96
59	B₃	389	353	0.22
60	B₃	103	94	1.01

Unscaled Zero Point Vibrational Energy (zpe) 42298.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 38432.3 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 HF/TZVP

A	B	C
0.09733	0.01831	0.01620

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

Geometric Data calculated at HF/TZVP

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.745
C2	0.000	0.000	-0.745
C3	-0.466	1.098	1.457
C4	0.466	-1.098	1.457
C5	-0.466	-1.098	-1.457
C6	0.466	1.098	-1.457
C7	-0.466	1.099	2.839
C8	0.466	-1.099	2.839
C9	-0.466	-1.099	-2.839
C10	0.466	1.099	-2.839
C11	0.000	0.000	3.536
C12	0.000	0.000	-3.536
H13	-0.848	1.951	0.928
H14	0.848	-1.951	0.928
H15	-0.848	-1.951	-0.928
H16	0.848	1.951	-0.928
H17	-0.837	1.956	3.370
H18	0.837	-1.956	3.370
H19	-0.837	-1.956	-3.370
H20	0.837	1.956	-3.370
H21	0.000	0.000	4.610
H22	0.000	0.000	-4.610

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		1.4900	1.3894	1.3894	2.5045	2.5045	2.4102	2.4102	3.7774	3.7774	2.7909	4.2809	2.1355	2.1355	2.7064	2.7064	3.3791	3.3791	4.6327	4.6327	3.8651	5.3552
C2	1.4900		2.5045	2.5045	1.3894	1.3894	3.7774	3.7774	2.4102	2.4102	4.2809	2.7909	2.7064	2.7064	2.1355	2.1355	4.6327	4.6327	3.3791	3.3791	5.3552	3.8651
C3	1.3894	2.5045		2.3863	3.6493	3.0592	1.3819	2.7579	4.8252	4.3957	2.3970	5.1335	1.0741	3.3627	3.8902	2.8531	2.1293	3.8324	5.7244	5.0730	3.3714	6.1833
C4	1.3894	2.5045	2.3863		3.0592	3.6493	2.7579	1.3819	4.3957	4.8252	2.3970	5.1335	3.3627	1.0741	2.8531	3.8902	3.8324	2.1293	5.0730	5.7244	3.3714	6.1833
C5	2.5045	1.3894	3.6493	3.0592		2.3863	4.8252	4.3957	1.3819	2.7579	5.1335	2.3970	3.8902	2.8531	1.0741	3.3627	5.7244	5.0730	2.1293	3.8324	6.1833	3.3714
C6	2.5045	1.3894	3.0592	3.6493	2.3863		4.3957	4.8252	2.7579	1.3819	5.1335	2.3970	2.8531	3.8902	3.3627	1.0741	5.0730	5.7244	3.8324	2.1293	6.1833	3.3714
C7	2.4102	3.7774	1.3819	2.7579	4.8252	4.3957		2.3871	6.0882	5.7537	1.3822	6.4855	2.1273	3.8318	4.8617	4.0793	1.0745	3.3633	6.9298	6.4021	2.1359	7.5440
C8	2.4102	3.7774	2.7579	1.3819	4.3957	4.8252	2.3871		5.7537	6.0882	1.3822	6.4855	3.8318	2.1273	4.0793	4.8617	3.3633	1.0745	6.4021	6.9298	2.1359	7.5440
C9	3.7774	2.4102	4.8252	4.3957	1.3819	2.7579	6.0882	5.7537		2.3871	6.4855	1.3822	4.8617	4.0793	2.1273	3.8318	6.9298	6.4021	1.0745	3.3633	7.5440	2.1359
C10	3.7774	2.4102	4.3957	4.8252	2.7579	1.3819	5.7537	6.0882	2.3871		6.4855	1.3822	4.0793	4.8617	3.8318	2.1273	6.4021	6.9298	3.3633	1.0745	7.5440	2.1359
C11	2.7909	4.2809	2.3970	2.3970	5.1335	5.1335	1.3822	1.3822	6.4855	6.4855		7.0718	3.3660	3.3660	4.9447	4.9447	2.1339	2.1339	7.2265	7.2265	1.0743	8.1461
C12	4.2809	2.7909	5.1335	5.1335	2.3970	2.3970	6.4855	6.4855	1.3822	1.3822	7.0718		4.9447	4.9447	3.3660	3.3660	7.2265	7.2265	2.1339	2.1339	8.1461	1.0743
H13	2.1355	2.7064	1.0741	3.3627	3.8902	2.8531	2.1273	3.8318	4.8617	4.0793	3.3660	4.9447		4.2553	4.3211	2.5140	2.4427	4.9063	5.8084	4.6166	4.2529	5.9325
H14	2.1355	2.7064	3.3627	1.0741	2.8531	3.8902	3.8318	2.1273	4.0793	4.8617	3.3660	4.9447	4.2553		2.5140	4.3211	4.9063	2.4427	4.6166	5.8084	4.2529	5.9325
H15	2.7064	2.1355	3.8902	2.8531	1.0741	3.3627	4.8617	4.0793	2.1273	3.8318	4.9447	3.3660	4.3211	2.5140		4.2553	5.8084	4.6166	2.4427	4.9063	5.9325	4.2529
H16	2.7064	2.1355	2.8531	3.8902	3.3627	1.0741	4.0793	4.8617	3.8318	2.1273	4.9447	3.3660	2.5140	4.3211	4.2553		4.6166	5.8084	4.9063	2.4427	5.9325	4.2529
H17	3.3791	4.6327	2.1293	3.8324	5.7244	5.0730	1.0745	3.3633	6.9298	6.4021	2.1339	7.2265	2.4427	4.9063	5.8084	4.6166		4.2549	7.7934	6.9454	2.4624	8.2592
H18	3.3791	4.6327	3.8324	2.1293	5.0730	5.7244	3.3633	1.0745	6.4021	6.9298	2.1339	7.2265	4.9063	2.4427	4.6166	5.8084	4.2549		6.9454	7.7934	2.4624	8.2592
H19	4.6327	3.3791	5.7244	5.0730	2.1293	3.8324	6.9298	6.4021	1.0745	3.3633	7.2265	2.1339	5.8084	4.6166	2.4427	4.9063	7.7934	6.9454		4.2549	8.2592	2.4624
H20	4.6327	3.3791	5.0730	5.7244	3.8324	2.1293	6.4021	6.9298	3.3633	1.0745	7.2265	2.1339	4.6166	5.8084	4.9063	2.4427	6.9454	7.7934	4.2549		8.2592	2.4624
H21	3.8651	5.3552	3.3714	3.3714	6.1833	6.1833	2.1359	2.1359	7.5440	7.5440	1.0743	8.1461	4.2529	4.2529	5.9325	5.9325	2.4624	2.4624	8.2592	8.2592		9.2203
H22	5.3552	3.8651	6.1833	6.1833	3.3714	3.3714	7.5440	7.5440	2.1359	2.1359	8.1461	1.0743	5.9325	5.9325	4.2529	4.2529	8.2592	8.2592	2.4624	2.4624	9.2203

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.825	C1	C2	C6	120.825
C1	C3	C7	120.842	C1	C3	H13	119.640
C1	C4	C8	120.842	C1	C4	H14	119.640
C2	C1	C3	120.825	C2	C1	C4	120.825
C2	C5	C9	120.842	C2	C5	H15	119.640
C2	C6	C10	120.842	C2	C6	H16	119.640
C3	C1	C4	118.350	C3	C7	C11	120.268
C3	C7	H17	119.659	C4	C8	C11	120.268
C4	C8	H18	119.659	C5	C2	C6	118.350
C5	C9	C12	120.268	C5	C9	H19	119.659
C6	C10	C12	120.268	C6	C10	H20	119.659
C7	C3	H13	119.508	C7	C11	C8	119.431
C7	C11	H21	120.285	C8	C4	H14	119.508
C8	C11	H21	120.285	C9	C5	H15	119.508
C9	C12	C10	119.431	C9	C12	H22	120.285
C10	C6	H16	119.508	C10	C12	H22	120.285
C11	C7	H17	120.072	C11	C8	H18	120.072
C12	C9	H19	120.072	C12	C10	H20	120.072

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.225
2	C	0.225
3	C	-0.259
4	C	-0.259
5	C	-0.259
6	C	-0.259
7	C	-0.087
8	C	-0.087
9	C	-0.087
10	C	-0.087
11	C	-0.129
12	C	-0.129
13	H	0.130
14	H	0.130
15	H	0.130
16	H	0.130
17	H	0.111
18	H	0.111
19	H	0.111
20	H	0.111
21	H	0.115
22	H	0.115

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	-76.175	0.000	0.000
y	0.000	-64.615	0.000
z	0.000	0.000	-62.582

Traceless
	x	y	z
x	-12.577	0.000	0.000
y	0.000	4.764	0.000
z	0.000	0.000	7.813

Polar
3z²-r²	15.625
x²-y²	-11.560
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	11.706	0.000	0.000
y	0.000	18.221	0.000
z	0.000	0.000	26.611

<r²> (average value of r²) Å²

<r²>	639.352
(<r²>)^1/2	25.285

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HF/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)