CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-462.992239
Energy at 298.15K	-463.002107
HF Energy	-462.992239
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3092	0.00
2	A	3140	3078	0.00
3	A	3121	3059	0.00
4	A	1621	1589	0.00
5	A	1522	1493	0.00
6	A	1292	1267	0.00
7	A	1202	1179	0.00
8	A	1042	1022	0.00
9	A	1001	981	0.00
10	A	935	917	0.00
11	A	833	817	0.00
12	A	745	730	0.00
13	A	409	401	0.00
14	A	312	306	0.00
15	A	67	65	0.00
16	B₁	3151	3090	51.51
17	B₁	3136	3075	50.45
18	B₁	3120	3059	6.95
19	B₁	1626	1594	11.58
20	B₁	1501	1471	23.94
21	B₁	1192	1168	0.49
22	B₁	1054	1033	1.85
23	B₁	1008	989	5.13
24	B₁	996	976	0.53
25	B₁	931	913	0.88
26	B₁	830	814	0.63
27	B₁	612	600	8.10
28	B₁	400	393	0.39
29	B₂	3146	3085	78.88
30	B₂	3129	3068	10.98
31	B₂	1590	1558	3.64
32	B₂	1447	1418	6.19
33	B₂	1362	1335	0.11
34	B₂	1304	1278	3.45
35	B₂	1174	1151	0.06
36	B₂	1092	1071	6.03
37	B₂	958	939	0.05
38	B₂	903	885	1.00
39	B₂	769	754	5.29
40	B₂	692	679	6.49
41	B₂	629	616	0.03
42	B₂	541	530	1.72
43	B₂	263	258	0.03
44	B₂	124	122	0.06
45	B₃	3143	3081	14.20
46	B₃	3127	3065	0.05
47	B₃	1604	1572	0.09
48	B₃	1474	1445	0.95
49	B₃	1351	1325	0.00
50	B₃	1333	1307	0.06
51	B₃	1172	1149	0.00
52	B₃	1095	1074	0.40
53	B₃	958	939	0.19
54	B₃	885	868	2.82
55	B₃	729	715	66.92
56	B₃	692	679	36.45
57	B₃	616	604	0.00
58	B₃	488	478	4.74
59	B₃	362	355	0.16
60	B₃	87	85	0.62

Unscaled Zero Point Vibrational Energy (zpe) 39092.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 38326.4 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 B97D3/6-31G*

A	B	C
0.09459	0.01813	0.01577

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

Geometric Data calculated at B97D3/6-31G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.742
C2	0.000	0.000	-0.742
C3	-0.398	1.143	1.466
C4	0.398	-1.143	1.466
C5	-0.398	-1.143	-1.466
C6	0.398	1.143	-1.466
C7	-0.397	1.144	2.865
C8	0.397	-1.144	2.865
C9	-0.397	-1.144	-2.865
C10	0.397	1.144	-2.865
C11	0.000	0.000	3.571
C12	0.000	0.000	-3.571
H13	-0.737	2.027	0.924
H14	0.737	-2.027	0.924
H15	-0.737	-2.027	-0.924
H16	0.737	2.027	-0.924
H17	-0.718	2.036	3.405
H18	0.718	-2.036	3.405
H19	-0.718	-2.036	-3.405
H20	0.718	2.036	-3.405
H21	0.000	0.000	4.662
H22	0.000	0.000	-4.662

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		1.4840	1.4104	1.4104	2.5180	2.5180	2.4438	2.4438	3.8046	3.8046	2.8289	4.3129	2.1640	2.1640	2.7248	2.7248	3.4281	3.4281	4.6752	4.6752	3.9198	5.4038
C2	1.4840		2.5180	2.5180	1.4104	1.4104	3.8046	3.8046	2.4438	2.4438	4.3129	2.8289	2.7248	2.7248	2.1640	2.1640	4.6752	4.6752	3.4281	3.4281	5.4038	3.9198
C3	1.4104	2.5180		2.4209	3.7181	3.0381	1.3988	2.7962	4.8975	4.4033	2.4281	5.1803	1.0906	3.4102	3.9841	2.7890	2.1584	3.8874	5.8254	5.0762	3.4173	6.2462
C4	1.4104	2.5180	2.4209		3.0381	3.7181	2.7962	1.3988	4.4033	4.8975	2.4281	5.1803	3.4102	1.0906	2.7890	3.9841	3.8874	2.1584	5.0762	5.8254	3.4173	6.2462
C5	2.5180	1.4104	3.7181	3.0381		2.4209	4.8975	4.4033	1.3988	2.7962	5.1803	2.4281	3.9841	2.7890	1.0906	3.4102	5.8254	5.0762	2.1584	3.8874	6.2462	3.4173
C6	2.5180	1.4104	3.0381	3.7181	2.4209		4.4033	4.8975	2.7962	1.3988	5.1803	2.4281	2.7890	3.9841	3.4102	1.0906	5.0762	5.8254	3.8874	2.1584	6.2462	3.4173
C7	2.4438	3.8046	1.3988	2.7962	4.8975	4.4033		2.4215	6.1693	5.7845	1.4016	6.5486	2.1594	3.8865	4.9516	4.0520	1.0912	3.4126	7.0372	6.4304	2.1668	7.6234
C8	2.4438	3.8046	2.7962	1.3988	4.4033	4.8975	2.4215		5.7845	6.1693	1.4016	6.5486	3.8865	2.1594	4.0520	4.9516	3.4126	1.0912	6.4304	7.0372	2.1668	7.6234
C9	3.8046	2.4438	4.8975	4.4033	1.3988	2.7962	6.1693	5.7845		2.4215	6.5486	1.4016	4.9516	4.0520	2.1594	3.8865	7.0372	6.4304	1.0912	3.4126	7.6234	2.1668
C10	3.8046	2.4438	4.4033	4.8975	2.7962	1.3988	5.7845	6.1693	2.4215		6.5486	1.4016	4.0520	4.9516	3.8865	2.1594	6.4304	7.0372	3.4126	1.0912	7.6234	2.1668
C11	2.8289	4.3129	2.4281	2.4281	5.1803	5.1803	1.4016	1.4016	6.5486	6.5486		7.1418	3.4144	3.4144	4.9851	4.9851	2.1653	2.1653	7.3022	7.3022	1.0909	8.2327
C12	4.3129	2.8289	5.1803	5.1803	2.4281	2.4281	6.5486	6.5486	1.4016	1.4016	7.1418		4.9851	4.9851	3.4144	3.4144	7.3022	7.3022	2.1653	2.1653	8.2327	1.0909
H13	2.1640	2.7248	1.0906	3.4102	3.9841	2.7890	2.1594	3.8865	4.9516	4.0520	3.4144	4.9851		4.3128	4.4544	2.3630	2.4813	4.9777	5.9365	4.5665	4.3155	5.9873
H14	2.1640	2.7248	3.4102	1.0906	2.7890	3.9841	3.8865	2.1594	4.0520	4.9516	3.4144	4.9851	4.3128		2.3630	4.4544	4.9777	2.4813	4.5665	5.9365	4.3155	5.9873
H15	2.7248	2.1640	3.9841	2.7890	1.0906	3.4102	4.9516	4.0520	2.1594	3.8865	4.9851	3.4144	4.4544	2.3630		4.3128	5.9365	4.5665	2.4813	4.9777	5.9873	4.3155
H16	2.7248	2.1640	2.7890	3.9841	3.4102	1.0906	4.0520	4.9516	3.8865	2.1594	4.9851	3.4144	2.3630	4.4544	4.3128		4.5665	5.9365	4.9777	2.4813	5.9873	4.3155
H17	3.4281	4.6752	2.1584	3.8874	5.8254	5.0762	1.0912	3.4126	7.0372	6.4304	2.1653	7.3022	2.4813	4.9777	5.9365	4.5665		4.3178	7.9344	6.9595	2.4981	8.3506
H18	3.4281	4.6752	3.8874	2.1584	5.0762	5.8254	3.4126	1.0912	6.4304	7.0372	2.1653	7.3022	4.9777	2.4813	4.5665	5.9365	4.3178		6.9595	7.9344	2.4981	8.3506
H19	4.6752	3.4281	5.8254	5.0762	2.1584	3.8874	7.0372	6.4304	1.0912	3.4126	7.3022	2.1653	5.9365	4.5665	2.4813	4.9777	7.9344	6.9595		4.3178	8.3506	2.4981
H20	4.6752	3.4281	5.0762	5.8254	3.8874	2.1584	6.4304	7.0372	3.4126	1.0912	7.3022	2.1653	4.5665	5.9365	4.9777	2.4813	6.9595	7.9344	4.3178		8.3506	2.4981
H21	3.9198	5.4038	3.4173	3.4173	6.2462	6.2462	2.1668	2.1668	7.6234	7.6234	1.0909	8.2327	4.3155	4.3155	5.9873	5.9873	2.4981	2.4981	8.3506	8.3506		9.3236
H22	5.4038	3.9198	6.2462	6.2462	3.4173	3.4173	7.6234	7.6234	2.1668	2.1668	8.2327	1.0909	5.9873	5.9873	4.3155	4.3155	8.3506	8.3506	2.4981	2.4981	9.3236

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.904	C1	C2	C6	120.904
C1	C3	C7	120.923	C1	C3	H13	119.145
C1	C4	C8	120.923	C1	C4	H14	119.145
C2	C1	C3	120.904	C2	C1	C4	120.904
C2	C5	C9	120.923	C2	C5	H15	119.145
C2	C6	C10	120.923	C2	C6	H16	119.145
C3	C1	C4	118.193	C3	C7	C11	120.204
C3	C7	H17	119.789	C4	C8	C11	120.204
C4	C8	H18	119.789	C5	C2	C6	118.193
C5	C9	C12	120.204	C5	C9	H19	119.789
C6	C10	C12	120.204	C6	C10	H20	119.789
C7	C3	H13	119.915	C7	C11	C8	119.553
C7	C11	H21	120.223	C8	C4	H14	119.915
C8	C11	H21	120.223	C9	C5	H15	119.915
C9	C12	C10	119.553	C9	C12	H22	120.223
C10	C6	H16	119.915	C10	C12	H22	120.223
C11	C7	H17	120.007	C11	C8	H18	120.007
C12	C9	H19	120.007	C12	C10	H20	120.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.081
2	C	0.081
3	C	-0.173
4	C	-0.173
5	C	-0.173
6	C	-0.173
7	C	-0.140
8	C	-0.140
9	C	-0.140
10	C	-0.140
11	C	-0.130
12	C	-0.130
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.135
18	H	0.135
19	H	0.135
20	H	0.135
21	H	0.134
22	H	0.134

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	-73.161	0.000	0.000
y	0.000	-62.483	0.000
z	0.000	0.000	-60.688

Traceless
	x	y	z
x	-11.575	0.000	0.000
y	0.000	4.441	0.000
z	0.000	0.000	7.134

Polar
3z²-r²	14.269
x²-y²	-10.677
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	7.644	0.000	0.000
y	0.000	18.142	0.000
z	0.000	0.000	29.457

<r²> (average value of r²) Å²

<r²>	649.891
(<r²>)^1/2	25.493

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)