CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-463.113533
Energy at 298.15K	-463.123422
Nuclear repulsion energy	595.807783

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3103	0.00
2	A	3107	3090	0.00
3	A	3088	3071	0.00
4	A	1574	1566	0.00
5	A	1489	1480	0.00
6	A	1264	1257	0.00
7	A	1183	1176	0.00
8	A	1023	1018	0.00
9	A	986	981	0.00
10	A	921	916	0.00
11	A	839	834	0.00
12	A	731	727	0.00
13	A	407	405	0.00
14	A	306	305	0.00
15	A	70	69	0.00
16	B₁	3118	3101	38.32
17	B₁	3103	3086	30.86
18	B₁	3087	3070	8.75
19	B₁	1581	1572	11.10
20	B₁	1470	1462	24.66
21	B₁	1174	1167	0.50
22	B₁	1035	1029	1.19
23	B₁	993	987	5.37
24	B₁	981	975	0.02
25	B₁	917	912	1.13
26	B₁	837	832	0.87
27	B₁	604	601	7.80
28	B₁	400	398	0.39
29	B₂	3112	3095	55.64
30	B₂	3095	3078	9.13
31	B₂	1547	1538	4.11
32	B₂	1414	1406	6.42
33	B₂	1324	1317	0.50
34	B₂	1272	1265	3.41
35	B₂	1157	1150	0.05
36	B₂	1070	1064	4.86
37	B₂	950	945	0.24
38	B₂	903	898	0.88
39	B₂	776	772	4.64
40	B₂	695	692	4.77
41	B₂	620	617	0.04
42	B₂	543	540	1.25
43	B₂	261	259	0.01
44	B₂	126	126	0.04
45	B₃	3109	3092	9.73
46	B₃	3093	3076	0.06
47	B₃	1559	1550	0.14
48	B₃	1441	1434	1.07
49	B₃	1310	1303	0.11
50	B₃	1304	1296	0.03
51	B₃	1156	1149	0.01
52	B₃	1076	1070	0.42
53	B₃	948	943	0.35
54	B₃	887	882	1.82
55	B₃	737	733	56.56
56	B₃	695	691	24.75
57	B₃	608	605	0.00
58	B₃	484	481	3.72
59	B₃	362	360	0.08
60	B₃	93	92	0.43

Unscaled Zero Point Vibrational Energy (zpe) 38566.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 38353.9 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 BLYP/6-31G(2df,p)

A	B	C
0.09446	0.01803	0.01567

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

Geometric Data calculated at BLYP/6-31G(2df,p)

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	-0.391	1.146	1.473
C4	0.391	-1.146	1.473
C5	-0.391	-1.146	-1.473
C6	0.391	1.146	-1.473
C7	-0.391	1.147	2.874
C8	0.391	-1.147	2.874
C9	-0.391	-1.147	-2.874
C10	0.391	1.147	-2.874
C11	0.000	0.000	3.581
C12	0.000	0.000	-3.581
H13	-0.724	2.035	0.933
H14	0.724	-2.035	0.933
H15	-0.724	-2.035	-0.933
H16	0.724	2.035	-0.933
H17	-0.706	2.042	3.413
H18	0.706	-2.042	3.413
H19	-0.706	-2.042	-3.413
H20	0.706	2.042	-3.413
H21	0.000	0.000	4.673
H22	0.000	0.000	-4.673

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		1.4894	1.4133	1.4133	2.5270	2.5270	2.4496	2.4496	3.8159	3.8159	2.8368	4.3262	2.1677	2.1677	2.7347	2.7347	3.4338	3.4338	4.6860	4.6860	3.9284	5.4178
C2	1.4894		2.5270	2.5270	1.4133	1.4133	3.8159	3.8159	2.4496	2.4496	4.3262	2.8368	2.7347	2.7347	2.1677	2.1677	4.6860	4.6860	3.4338	3.4338	5.4178	3.9284
C3	1.4133	2.5270		2.4222	3.7331	3.0483	1.4007	2.7983	4.9145	4.4168	2.4314	5.1977	1.0915	3.4135	4.0024	2.7968	2.1602	3.8903	5.8433	5.0876	3.4215	6.2644
C4	1.4133	2.5270	2.4222		3.0483	3.7331	2.7983	1.4007	4.4168	4.9145	2.4314	5.1977	3.4135	1.0915	2.7968	4.0024	3.8903	2.1602	5.0876	5.8433	3.4215	6.2644
C5	2.5270	1.4133	3.7331	3.0483		2.4222	4.9145	4.4168	1.4007	2.7983	5.1977	2.4314	4.0024	2.7968	1.0915	3.4135	5.8433	5.0876	2.1602	3.8903	6.2644	3.4215
C6	2.5270	1.4133	3.0483	3.7331	2.4222		4.4168	4.9145	2.7983	1.4007	5.1977	2.4314	2.7968	4.0024	3.4135	1.0915	5.0876	5.8433	3.8903	2.1602	6.2644	3.4215
C7	2.4496	3.8159	1.4007	2.7983	4.9145	4.4168		2.4228	6.1881	5.8006	1.4030	6.5680	2.1599	3.8895	4.9723	4.0651	1.0920	3.4151	7.0566	6.4447	2.1691	7.6435
C8	2.4496	3.8159	2.7983	1.4007	4.4168	4.9145	2.4228		5.8006	6.1881	1.4030	6.5680	3.8895	2.1599	4.0651	4.9723	3.4151	1.0920	6.4447	7.0566	2.1691	7.6435
C9	3.8159	2.4496	4.9145	4.4168	1.4007	2.7983	6.1881	5.8006		2.4228	6.5680	1.4030	4.9723	4.0651	2.1599	3.8895	7.0566	6.4447	1.0920	3.4151	7.6435	2.1691
C10	3.8159	2.4496	4.4168	4.9145	2.7983	1.4007	5.8006	6.1881	2.4228		6.5680	1.4030	4.0651	4.9723	3.8895	2.1599	6.4447	7.0566	3.4151	1.0920	7.6435	2.1691
C11	2.8368	4.3262	2.4314	2.4314	5.1977	5.1977	1.4030	1.4030	6.5680	6.5680		7.1630	3.4171	3.4171	5.0046	5.0046	2.1674	2.1674	7.3210	7.3210	1.0916	8.2546
C12	4.3262	2.8368	5.1977	5.1977	2.4314	2.4314	6.5680	6.5680	1.4030	1.4030	7.1630		5.0046	5.0046	3.4171	3.4171	7.3210	7.3210	2.1674	2.1674	8.2546	1.0916
H13	2.1677	2.7347	1.0915	3.4135	4.0024	2.7968	2.1599	3.8895	4.9723	4.0651	3.4171	5.0046		4.3189	4.4769	2.3618	2.4802	4.9815	5.9594	4.5756	4.3185	6.0078
H14	2.1677	2.7347	3.4135	1.0915	2.7968	4.0024	3.8895	2.1599	4.0651	4.9723	3.4171	5.0046	4.3189		2.3618	4.4769	4.9815	2.4802	4.5756	5.9594	4.3185	6.0078
H15	2.7347	2.1677	4.0024	2.7968	1.0915	3.4135	4.9723	4.0651	2.1599	3.8895	5.0046	3.4171	4.4769	2.3618		4.3189	5.9594	4.5756	2.4802	4.9815	6.0078	4.3185
H16	2.7347	2.1677	2.7968	4.0024	3.4135	1.0915	4.0651	4.9723	3.8895	2.1599	5.0046	3.4171	2.3618	4.4769	4.3189		4.5756	5.9594	4.9815	2.4802	6.0078	4.3185
H17	3.4338	4.6860	2.1602	3.8903	5.8433	5.0876	1.0920	3.4151	7.0566	6.4447	2.1674	7.3210	2.4802	4.9815	5.9594	4.5756		4.3217	7.9553	6.9711	2.5012	8.3701
H18	3.4338	4.6860	3.8903	2.1602	5.0876	5.8433	3.4151	1.0920	6.4447	7.0566	2.1674	7.3210	4.9815	2.4802	4.5756	5.9594	4.3217		6.9711	7.9553	2.5012	8.3701
H19	4.6860	3.4338	5.8433	5.0876	2.1602	3.8903	7.0566	6.4447	1.0920	3.4151	7.3210	2.1674	5.9594	4.5756	2.4802	4.9815	7.9553	6.9711		4.3217	8.3701	2.5012
H20	4.6860	3.4338	5.0876	5.8433	3.8903	2.1602	6.4447	7.0566	3.4151	1.0920	7.3210	2.1674	4.5756	5.9594	4.9815	2.4802	6.9711	7.9553	4.3217		8.3701	2.5012
H21	3.9284	5.4178	3.4215	3.4215	6.2644	6.2644	2.1691	2.1691	7.6435	7.6435	1.0916	8.2546	4.3185	4.3185	6.0078	6.0078	2.5012	2.5012	8.3701	8.3701		9.3462
H22	5.4178	3.9284	6.2644	6.2644	3.4215	3.4215	7.6435	7.6435	2.1691	2.1691	8.2546	1.0916	6.0078	6.0078	4.3185	4.3185	8.3701	8.3701	2.5012	2.5012	9.3462

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.026	C1	C2	C6	121.026
C1	C3	C7	121.038	C1	C3	H13	119.305
C1	C4	C8	121.038	C1	C4	H14	119.305
C2	C1	C3	121.026	C2	C1	C4	121.026
C2	C5	C9	121.038	C2	C5	H15	119.305
C2	C6	C10	121.038	C2	C6	H16	119.305
C3	C1	C4	117.948	C3	C7	C11	120.279
C3	C7	H17	119.620	C4	C8	C11	120.279
C4	C8	H18	119.620	C5	C2	C6	117.948
C5	C9	C12	120.279	C5	C9	H19	119.620
C6	C10	C12	120.279	C6	C10	H20	119.620
C7	C3	H13	119.635	C7	C11	C8	119.416
C7	C11	H21	120.292	C8	C4	H14	119.635
C8	C11	H21	120.292	C9	C5	H15	119.635
C9	C12	C10	119.416	C9	C12	H22	120.292
C10	C6	H16	119.635	C10	C12	H22	120.292
C11	C7	H17	120.098	C11	C8	H18	120.098
C12	C9	H19	120.098	C12	C10	H20	120.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.251
2	C	0.251
3	C	-0.188
4	C	-0.188
5	C	-0.188
6	C	-0.188
7	C	-0.067
8	C	-0.067
9	C	-0.067
10	C	-0.067
11	C	-0.100
12	C	-0.100
13	H	0.072
14	H	0.072
15	H	0.072
16	H	0.072
17	H	0.071
18	H	0.071
19	H	0.071
20	H	0.071
21	H	0.072
22	H	0.072

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	-72.831	0.000	0.000
y	0.000	-63.772	0.000
z	0.000	0.000	-62.288

Traceless
	x	y	z
x	-9.802	0.000	0.000
y	0.000	3.788	0.000
z	0.000	0.000	6.014

Polar
3z²-r²	12.028
x²-y²	-9.060
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	8.752	0.000	0.000
y	0.000	18.771	0.000
z	0.000	0.000	30.290

<r²> (average value of r²) Å²

<r²>	653.795
(<r²>)^1/2	25.569

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)