CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-463.188935
Energy at 298.15K	-463.198775
Nuclear repulsion energy	595.343556

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3100	0.00
2	A	3094	3087	0.00
3	A	3075	3067	0.00
4	A	1581	1577	0.00
5	A	1494	1490	0.00
6	A	1259	1256	0.00
7	A	1183	1180	0.00
8	A	1023	1021	0.00
9	A	991	988	0.00
10	A	921	918	0.00
11	A	821	818	0.00
12	A	736	734	0.00
13	A	407	406	0.00
14	A	305	304	0.00
15	A	66	66	0.00
16	B₁	3105	3098	52.59
17	B₁	3090	3083	49.84
18	B₁	3074	3066	7.58
19	B₁	1587	1583	10.83
20	B₁	1478	1474	27.22
21	B₁	1177	1174	0.27
22	B₁	1036	1033	2.60
23	B₁	1001	998	6.23
24	B₁	981	978	0.76
25	B₁	917	915	0.74
26	B₁	819	817	0.51
27	B₁	612	610	7.78
28	B₁	400	399	0.44
29	B₂	3100	3093	76.29
30	B₂	3083	3075	13.71
31	B₂	1553	1550	4.64
32	B₂	1423	1420	6.95
33	B₂	1331	1328	0.93
34	B₂	1269	1266	2.09
35	B₂	1160	1157	0.05
36	B₂	1071	1068	7.30
37	B₂	945	942	0.18
38	B₂	895	893	1.40
39	B₂	766	764	6.30
40	B₂	688	686	10.82
41	B₂	626	624	0.02
42	B₂	540	538	3.10
43	B₂	261	260	0.03
44	B₂	122	122	0.10
45	B₃	3097	3089	15.98
46	B₃	3080	3072	0.17
47	B₃	1565	1562	0.21
48	B₃	1449	1446	1.23
49	B₃	1325	1322	0.06
50	B₃	1299	1296	0.01
51	B₃	1160	1157	0.00
52	B₃	1078	1075	0.66
53	B₃	944	941	0.18
54	B₃	877	875	2.82
55	B₃	727	725	63.39
56	B₃	690	688	68.03
57	B₃	614	613	0.01
58	B₃	489	488	7.61
59	B₃	357	356	0.29
60	B₃	91	91	0.83

Unscaled Zero Point Vibrational Energy (zpe) 38505.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 38409.0 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 BLYP/6-311G*

A	B	C
0.09437	0.01794	0.01569

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

Geometric Data calculated at BLYP/6-311G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.747
C2	0.000	0.000	-0.747
C3	-0.424	1.135	1.475
C4	0.424	-1.135	1.475
C5	-0.424	-1.135	-1.475
C6	0.424	1.135	-1.475
C7	-0.424	1.135	2.876
C8	0.424	-1.135	2.876
C9	-0.424	-1.135	-2.876
C10	0.424	1.135	-2.876
C11	0.000	0.000	3.583
C12	0.000	0.000	-3.583
H13	-0.782	2.015	0.936
H14	0.782	-2.015	0.936
H15	-0.782	-2.015	-0.936
H16	0.782	2.015	-0.936
H17	-0.764	2.022	3.417
H18	0.764	-2.022	3.417
H19	-0.764	-2.022	-3.417
H20	0.764	2.022	-3.417
H21	0.000	0.000	4.676
H22	0.000	0.000	-4.676

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		1.4933	1.4137	1.4137	2.5305	2.5305	2.4502	2.4502	3.8201	3.8201	2.8368	4.3301	2.1696	2.1696	2.7391	2.7391	3.4352	3.4352	4.6910	4.6910	3.9290	5.4223
C2	1.4933		2.5305	2.5305	1.4137	1.4137	3.8201	3.8201	2.4502	2.4502	4.3301	2.8368	2.7391	2.7391	2.1696	2.1696	4.6910	4.6910	3.4352	3.4352	5.4223	3.9290
C3	1.4137	2.5305		2.4235	3.7224	3.0689	1.4013	2.7996	4.9078	4.4327	2.4320	5.2014	1.0920	3.4158	3.9831	2.8353	2.1617	3.8921	5.8318	5.1113	3.4226	6.2688
C4	1.4137	2.5305	2.4235		3.0689	3.7224	2.7996	1.4013	4.4327	4.9078	2.4320	5.2014	3.4158	1.0920	2.8353	3.9831	3.8921	2.1617	5.1113	5.8318	3.4226	6.2688
C5	2.5305	1.4137	3.7224	3.0689		2.4235	4.9078	4.4327	1.4013	2.7996	5.2014	2.4320	3.9831	2.8353	1.0920	3.4158	5.8318	5.1113	2.1617	3.8921	6.2688	3.4226
C6	2.5305	1.4137	3.0689	3.7224	2.4235		4.4327	4.9078	2.7996	1.4013	5.2014	2.4320	2.8353	3.9831	3.4158	1.0920	5.1113	5.8318	3.8921	2.1617	6.2688	3.4226
C7	2.4502	3.8201	1.4013	2.7996	4.9078	4.4327		2.4237	6.1842	5.8144	1.4032	6.5722	2.1601	3.8913	4.9583	4.0938	1.0926	3.4161	7.0486	6.4652	2.1696	7.6484
C8	2.4502	3.8201	2.7996	1.4013	4.4327	4.9078	2.4237		5.8144	6.1842	1.4032	6.5722	3.8913	2.1601	4.0938	4.9583	3.4161	1.0926	6.4652	7.0486	2.1696	7.6484
C9	3.8201	2.4502	4.9078	4.4327	1.4013	2.7996	6.1842	5.8144		2.4237	6.5722	1.4032	4.9583	4.0938	2.1601	3.8913	7.0486	6.4652	1.0926	3.4161	7.6484	2.1696
C10	3.8201	2.4502	4.4327	4.9078	2.7996	1.4013	5.8144	6.1842	2.4237		6.5722	1.4032	4.0938	4.9583	3.8913	2.1601	6.4652	7.0486	3.4161	1.0926	7.6484	2.1696
C11	2.8368	4.3301	2.4320	2.4320	5.2014	5.2014	1.4032	1.4032	6.5722	6.5722		7.1668	3.4176	3.4176	5.0096	5.0096	2.1676	2.1676	7.3263	7.3263	1.0923	8.2591
C12	4.3301	2.8368	5.2014	5.2014	2.4320	2.4320	6.5722	6.5722	1.4032	1.4032	7.1668		5.0096	5.0096	3.4176	3.4176	7.3263	7.3263	2.1676	2.1676	8.2591	1.0923
H13	2.1696	2.7391	1.0920	3.4158	3.9831	2.8353	2.1601	3.8913	4.9583	4.0938	3.4176	5.0096		4.3227	4.4436	2.4390	2.4809	4.9838	5.9364	4.6193	4.3193	6.0135
H14	2.1696	2.7391	3.4158	1.0920	2.8353	3.9831	3.8913	2.1601	4.0938	4.9583	3.4176	5.0096	4.3227		2.4390	4.4436	4.9838	2.4809	4.6193	5.9364	4.3193	6.0135
H15	2.7391	2.1696	3.9831	2.8353	1.0920	3.4158	4.9583	4.0938	2.1601	3.8913	5.0096	3.4176	4.4436	2.4390		4.3227	5.9364	4.6193	2.4809	4.9838	6.0135	4.3193
H16	2.7391	2.1696	2.8353	3.9831	3.4158	1.0920	4.0938	4.9583	3.8913	2.1601	5.0096	3.4176	2.4390	4.4436	4.3227		4.6193	5.9364	4.9838	2.4809	6.0135	4.3193
H17	3.4352	4.6910	2.1617	3.8921	5.8318	5.1113	1.0926	3.4161	7.0486	6.4652	2.1676	7.3263	2.4809	4.9838	5.9364	4.6193		4.3224	7.9401	7.0026	2.5011	8.3762
H18	3.4352	4.6910	3.8921	2.1617	5.1113	5.8318	3.4161	1.0926	6.4652	7.0486	2.1676	7.3263	4.9838	2.4809	4.6193	5.9364	4.3224		7.0026	7.9401	2.5011	8.3762
H19	4.6910	3.4352	5.8318	5.1113	2.1617	3.8921	7.0486	6.4652	1.0926	3.4161	7.3263	2.1676	5.9364	4.6193	2.4809	4.9838	7.9401	7.0026		4.3224	8.3762	2.5011
H20	4.6910	3.4352	5.1113	5.8318	3.8921	2.1617	6.4652	7.0486	3.4161	1.0926	7.3263	2.1676	4.6193	5.9364	4.9838	2.4809	7.0026	7.9401	4.3224		8.3762	2.5011
H21	3.9290	5.4223	3.4226	3.4226	6.2688	6.2688	2.1696	2.1696	7.6484	7.6484	1.0923	8.2591	4.3193	4.3193	6.0135	6.0135	2.5011	2.5011	8.3762	8.3762		9.3514
H22	5.4223	3.9290	6.2688	6.2688	3.4226	3.4226	7.6484	7.6484	2.1696	2.1696	8.2591	1.0923	6.0135	6.0135	4.3193	4.3193	8.3762	8.3762	2.5011	2.5011	9.3514

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.003	C1	C2	C6	121.003
C1	C3	C7	121.007	C1	C3	H13	119.410
C1	C4	C8	121.007	C1	C4	H14	119.410
C2	C1	C3	121.003	C2	C1	C4	121.003
C2	C5	C9	121.007	C2	C5	H15	119.410
C2	C6	C10	121.007	C2	C6	H16	119.410
C3	C1	C4	117.994	C3	C7	C11	120.265
C3	C7	H17	119.668	C4	C8	C11	120.265
C4	C8	H18	119.668	C5	C2	C6	117.994
C5	C9	C12	120.265	C5	C9	H19	119.668
C6	C10	C12	120.265	C6	C10	H20	119.668
C7	C3	H13	119.561	C7	C11	C8	119.461
C7	C11	H21	120.270	C8	C4	H14	119.561
C8	C11	H21	120.270	C9	C5	H15	119.561
C9	C12	C10	119.461	C9	C12	H22	120.270
C10	C6	H16	119.561	C10	C12	H22	120.270
C11	C7	H17	120.065	C11	C8	H18	120.065
C12	C9	H19	120.065	C12	C10	H20	120.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.010
2	C	0.010
3	C	-0.184
4	C	-0.184
5	C	-0.184
6	C	-0.184
7	C	-0.181
8	C	-0.181
9	C	-0.181
10	C	-0.181
11	C	-0.170
12	C	-0.170
13	H	0.181
14	H	0.181
15	H	0.181
16	H	0.181
17	H	0.176
18	H	0.176
19	H	0.176
20	H	0.176
21	H	0.176
22	H	0.176

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	-75.383	0.000	0.000
y	0.000	-64.370	0.000
z	0.000	0.000	-62.428

Traceless
	x	y	z
x	-11.984	0.000	0.000
y	0.000	4.535	0.000
z	0.000	0.000	7.449

Polar
3z²-r²	14.898
x²-y²	-11.013
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	9.425	0.000	0.000
y	0.000	19.041	0.000
z	0.000	0.000	30.540

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: BLYP/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)