CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-457.382513
Energy at 298.15K	-457.391624
Nuclear repulsion energy	587.337762

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3120	0.00
2	A	3359	3107	0.00
3	A	3342	3092	0.00
4	A	1664	1539	0.00
5	A	1580	1462	0.00
6	A	1314	1215	0.00
7	A	1236	1143	0.00
8	A	1067	987	0.00
9	A	1025	948	0.00
10	A	989	915	0.00
11	A	864	800	0.00
12	A	756	700	0.00
13	A	412	382	0.00
14	A	312	288	0.00
15	A	63	58	0.00
16	B₁	3371	3119	4.08
17	B₁	3357	3106	3.76
18	B₁	3341	3091	0.84
19	B₁	1672	1547	9.03
20	B₁	1558	1441	42.35
21	B₁	1225	1134	0.18
22	B₁	1080	999	1.29
23	B₁	1032	955	2.99
24	B₁	1017	941	1.34
25	B₁	989	915	0.70
26	B₁	863	798	0.46
27	B₁	624	577	7.09
28	B₁	407	376	0.23
29	B₂	3364	3112	7.20
30	B₂	3350	3100	0.03
31	B₂	1641	1518	4.15
32	B₂	1496	1384	16.42
33	B₂	1373	1271	2.46
34	B₂	1302	1204	1.29
35	B₂	1214	1123	0.02
36	B₂	1123	1039	0.13
37	B₂	1004	929	0.02
38	B₂	935	865	0.03
39	B₂	787	728	2.10
40	B₂	707	654	1.64
41	B₂	640	592	0.00
42	B₂	547	506	0.59
43	B₂	263	243	0.01
44	B₂	131	121	0.05
45	B₃	3363	3112	0.50
46	B₃	3350	3099	0.01
47	B₃	1653	1529	0.03
48	B₃	1529	1414	2.03
49	B₃	1381	1278	0.04
50	B₃	1316	1218	0.00
51	B₃	1213	1122	0.00
52	B₃	1124	1040	0.01
53	B₃	1004	929	0.02
54	B₃	922	853	1.18
55	B₃	744	688	42.71
56	B₃	709	656	13.57
57	B₃	627	580	0.01
58	B₃	481	445	1.97
59	B₃	371	343	0.08
60	B₃	92	85	0.29

Unscaled Zero Point Vibrational Energy (zpe) 40821.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 37768.3 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 BLYP/STO-3G

A	B	C
0.09177	0.01757	0.01514

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

Geometric Data calculated at BLYP/STO-3G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
C3	-0.346	1.180	1.499
C4	0.346	-1.180	1.499
C5	-0.346	-1.180	-1.499
C6	0.346	1.180	-1.499
C7	-0.347	1.178	2.918
C8	0.347	-1.178	2.918
C9	-0.347	-1.178	-2.918
C10	0.347	1.178	-2.918
C11	0.000	0.000	3.633
C12	0.000	0.000	-3.633
H13	-0.632	2.099	0.955
H14	0.632	-2.099	0.955
H15	-0.632	-2.099	-0.955
H16	0.632	2.099	-0.955
H17	-0.624	2.098	3.467
H18	0.624	-2.098	3.467
H19	-0.624	-2.098	-3.467
H20	0.624	2.098	-3.467
H21	0.000	0.000	4.740
H22	0.000	0.000	-4.740

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		1.5238	1.4337	1.4337	2.5738	2.5738	2.4815	2.4815	3.8795	3.8795	2.8715	4.3953	2.2005	2.2005	2.7843	2.7843	3.4799	3.4799	4.7620	4.7620	3.9776	5.5015
C2	1.5238		2.5738	2.5738	1.4337	1.4337	3.8795	3.8795	2.4815	2.4815	4.3953	2.8715	2.7843	2.7843	2.2005	2.2005	4.7620	4.7620	3.4799	3.4799	5.5015	3.9776
C3	1.4337	2.5738		2.4593	3.8157	3.0768	1.4189	2.8381	5.0073	4.4711	2.4632	5.2777	1.1057	3.4647	4.1056	2.7968	2.1895	3.9445	5.9572	5.1427	3.4659	6.3587
C4	1.4337	2.5738	2.4593		3.0768	3.8157	2.8381	1.4189	4.4711	5.0073	2.4632	5.2777	3.4647	1.1057	2.7968	4.1056	3.9445	2.1895	5.1427	5.9572	3.4659	6.3587
C5	2.5738	1.4337	3.8157	3.0768		2.4593	5.0073	4.4711	1.4189	2.8381	5.2777	2.4632	4.1056	2.7968	1.1057	3.4647	5.9572	5.1427	2.1895	3.9445	6.3587	3.4659
C6	2.5738	1.4337	3.0768	3.8157	2.4593		4.4711	5.0073	2.8381	1.4189	5.2777	2.4632	2.7968	4.1056	3.4647	1.1057	5.1427	5.9572	3.9445	2.1895	6.3587	3.4659
C7	2.4815	3.8795	1.4189	2.8381	5.0073	4.4711		2.4567	6.2939	5.8771	1.4215	6.6656	2.1870	3.9438	5.0814	4.0994	1.1064	3.4610	7.1822	6.5238	2.1970	7.7555
C8	2.4815	3.8795	2.8381	1.4189	4.4711	5.0073	2.4567		5.8771	6.2939	1.4215	6.6656	3.9438	2.1870	4.0994	5.0814	3.4610	1.1064	6.5238	7.1822	2.1970	7.7555
C9	3.8795	2.4815	5.0073	4.4711	1.4189	2.8381	6.2939	5.8771		2.4567	6.6656	1.4215	5.0814	4.0994	2.1870	3.9438	7.1822	6.5238	1.1064	3.4610	7.7555	2.1970
C10	3.8795	2.4815	4.4711	5.0073	2.8381	1.4189	5.8771	6.2939	2.4567		6.6656	1.4215	4.0994	5.0814	3.9438	2.1870	6.5238	7.1822	3.4610	1.1064	7.7555	2.1970
C11	2.8715	4.3953	2.4632	2.4632	5.2777	5.2777	1.4215	1.4215	6.6656	6.6656		7.2668	3.4612	3.4612	5.0850	5.0850	2.1951	2.1951	7.4304	7.4304	1.1062	8.3729
C12	4.3953	2.8715	5.2777	5.2777	2.4632	2.4632	6.6656	6.6656	1.4215	1.4215	7.2668		5.0850	5.0850	3.4612	3.4612	7.4304	7.4304	2.1951	2.1951	8.3729	1.1062
H13	2.2005	2.7843	1.1057	3.4647	4.1056	2.7968	2.1870	3.9438	5.0814	4.0994	3.4612	5.0850		4.3841	4.6118	2.2903	2.5125	5.0502	6.0967	4.5970	4.3737	6.1017
H14	2.2005	2.7843	3.4647	1.1057	2.7968	4.1056	3.9438	2.1870	4.0994	5.0814	3.4612	5.0850	4.3841		2.2903	4.6118	5.0502	2.5125	4.5970	6.0967	4.3737	6.1017
H15	2.7843	2.2005	4.1056	2.7968	1.1057	3.4647	5.0814	4.0994	2.1870	3.9438	5.0850	3.4612	4.6118	2.2903		4.3841	6.0967	4.5970	2.5125	5.0502	6.1017	4.3737
H16	2.7843	2.2005	2.7968	4.1056	3.4647	1.1057	4.0994	5.0814	3.9438	2.1870	5.0850	3.4612	2.2903	4.6118	4.3841		4.5970	6.0967	5.0502	2.5125	6.1017	4.3737
H17	3.4799	4.7620	2.1895	3.9445	5.9572	5.1427	1.1064	3.4610	7.1822	6.5238	2.1951	7.4304	2.5125	5.0502	6.0967	4.5970		4.3776	8.1052	7.0459	2.5317	8.4937
H18	3.4799	4.7620	3.9445	2.1895	5.1427	5.9572	3.4610	1.1064	6.5238	7.1822	2.1951	7.4304	5.0502	2.5125	4.5970	6.0967	4.3776		7.0459	8.1052	2.5317	8.4937
H19	4.7620	3.4799	5.9572	5.1427	2.1895	3.9445	7.1822	6.5238	1.1064	3.4610	7.4304	2.1951	6.0967	4.5970	2.5125	5.0502	8.1052	7.0459		4.3776	8.4937	2.5317
H20	4.7620	3.4799	5.1427	5.9572	3.9445	2.1895	6.5238	7.1822	3.4610	1.1064	7.4304	2.1951	4.5970	6.0967	5.0502	2.5125	7.0459	8.1052	4.3776		8.4937	2.5317
H21	3.9776	5.5015	3.4659	3.4659	6.3587	6.3587	2.1970	2.1970	7.7555	7.7555	1.1062	8.3729	4.3737	4.3737	6.1017	6.1017	2.5317	2.5317	8.4937	8.4937		9.4791
H22	5.5015	3.9776	6.3587	6.3587	3.4659	3.4659	7.7555	7.7555	2.1970	2.1970	8.3729	1.1062	6.1017	6.1017	4.3737	4.3737	8.4937	8.4937	2.5317	2.5317	9.4791

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.944	C1	C2	C6	120.944
C1	C3	C7	120.892	C1	C3	H13	119.561
C1	C4	C8	120.892	C1	C4	H14	119.561
C2	C1	C3	120.944	C2	C1	C4	120.944
C2	C5	C9	120.892	C2	C5	H15	119.561
C2	C6	C10	120.892	C2	C6	H16	119.561
C3	C1	C4	118.113	C3	C7	C11	120.267
C3	C7	H17	119.713	C4	C8	C11	120.267
C4	C8	H18	119.713	C5	C2	C6	118.113
C5	C9	C12	120.267	C5	C9	H19	119.713
C6	C10	C12	120.267	C6	C10	H20	119.713
C7	C3	H13	119.538	C7	C11	C8	119.568
C7	C11	H21	120.216	C8	C4	H14	119.538
C8	C11	H21	120.216	C9	C5	H15	119.538
C9	C12	C10	119.568	C9	C12	H22	120.216
C10	C6	H16	119.538	C10	C12	H22	120.216
C11	C7	H17	120.019	C11	C8	H18	120.019
C12	C9	H19	120.019	C12	C10	H20	120.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	C	-0.076
4	C	-0.076
5	C	-0.076
6	C	-0.076
7	C	-0.078
8	C	-0.078
9	C	-0.078
10	C	-0.078
11	C	-0.077
12	C	-0.077
13	H	0.078
14	H	0.078
15	H	0.078
16	H	0.078
17	H	0.078
18	H	0.078
19	H	0.078
20	H	0.078
21	H	0.078
22	H	0.078

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	-67.887	0.000	0.000
y	0.000	-59.578	0.000
z	0.000	0.000	-58.964

Traceless
	x	y	z
x	-8.616	0.000	0.000
y	0.000	3.847	0.000
z	0.000	0.000	4.769

Polar
3z²-r²	9.537
x²-y²	-8.309
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	3.045	0.000	0.000
y	0.000	12.687	0.000
z	0.000	0.000	21.579

<r²> (average value of r²) Å²

<r²>	670.035
(<r²>)^1/2	25.885

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)