CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-460.587199
Energy at 298.15K
HF Energy	-459.011624
Nuclear repulsion energy	590.370785

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 MP2=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3057	0.00
2	A_g	3230	3043	0.00
3	A_g	1745	1645	0.00
4	A_g	1566	1476	0.00
5	A_g	1464	1380	0.00
6	A_g	1231	1160	0.00
7	A_g	1186	1117	0.00
8	A_g	1037	977	0.00
9	A_g	786	741	0.00
10	A_g	403	380	0.00
11	A_u	873	823	0.00
12	A_u	846	798	0.00
13	A_u	508	479	0.00
14	A_u	143	134	0.00
15	A_u	503i	474i	0.00
16	B_1g	881	830	0.00
17	B_1g	848	799	0.00
18	B_1g	454	428	0.00
19	B_1g	440	415	0.00
20	B_1u	3244	3056	40.60
21	B_1u	3229	3043	7.64
22	B_1u	1660	1564	0.01
23	B_1u	1490	1404	41.29
24	B_1u	1422	1340	23.93
25	B_1u	1219	1148	5.55
26	B_1u	1063	1002	0.44
27	B_1u	1019	960	8.43
28	B_1u	627	591	4.54
29	B_2g	842	793	0.00
30	B_2g	737	694	0.00
31	B_2g	359	338	0.00
32	B_2g	312	294	0.00
33	B_2u	3238	3051	36.75
34	B_2u	3219	3033	0.00
35	B_2u	1662	1566	1.36
36	B_2u	1508	1421	7.83
37	B_2u	1317	1241	2.92
38	B_2u	1178	1110	10.47
39	B_2u	1089	1026	2.18
40	B_2u	739	696	0.24
41	B_2u	214	201	0.84
42	B_3g	3237	3050	0.00
43	B_3g	3219	3033	0.00
44	B_3g	1659	1563	0.00
45	B_3g	1509	1422	0.00
46	B_3g	1325	1249	0.00
47	B_3g	1145	1079	0.00
48	B_3g	1001	943	0.00
49	B_3g	614	578	0.00
50	B_3g	562	529	0.00
51	B_3u	847	798	3.05
52	B_3u	737	695	134.03
53	B_3u	349	329	1.29
54	B_3u	100	94	2.60

Unscaled Zero Point Vibrational Energy (zpe) 34036.1 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 32068.8 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 MP2=FULL/6-31G*

A	B	C
0.09368	0.02248	0.01813

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.752
C2	0.710	-0.752
C3	-0.710	0.752
C4	-0.710	-0.752
C5	1.447	1.914
C6	0.697	3.113
C7	-0.697	3.113
C8	-1.447	1.914
C9	1.447	-1.914
C10	0.697	-3.113
C11	-0.697	-3.113
C12	-1.447	-1.914
H13	2.534	1.934
H14	1.222	4.065
H15	-1.222	4.065
H16	-2.534	1.934
H17	2.534	-1.934
H18	1.222	-4.065
H19	-1.222	-4.065
H20	-2.534	-1.934

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5049	1.4196	2.0688	1.3758	2.3605	2.7479	2.4499	2.7665	3.8654	4.1134	3.4297	2.1739	3.3521	3.8349	3.4528	3.2477	4.8448	5.1905	4.2123
C2	1.5049		2.0688	1.4196	2.7665	3.8654	4.1134	3.4297	1.3758	2.3605	2.7479	2.4499	3.2477	4.8448	5.1905	4.2123	2.1739	3.3521	3.8349	3.4528
C3	1.4196	2.0688		1.5049	2.4499	2.7479	2.3605	1.3758	3.4297	4.1134	3.8654	2.7665	3.4528	3.8349	3.3521	2.1739	4.2123	5.1905	4.8448	3.2477
C4	2.0688	1.4196	1.5049		3.4297	4.1134	3.8654	2.7665	2.4499	2.7479	2.3605	1.3758	4.2123	5.1905	4.8448	3.2477	3.4528	3.8349	3.3521	2.1739
C5	1.3758	2.7665	2.4499	3.4297		1.4144	2.4567	2.8945	3.8279	5.0825	5.4651	4.7990	1.0874	2.1630	3.4283	3.9818	3.9987	5.9833	6.5479	5.5373
C6	2.3605	3.8654	2.7479	4.1134	1.4144		1.3940	2.4567	5.0825	6.2258	6.3800	5.4651	2.1831	1.0874	2.1424	3.4397	5.3712	7.1973	7.4302	5.9929
C7	2.7479	4.1134	2.3605	3.8654	2.4567	1.3940		1.4144	5.4651	6.3800	6.2258	5.0825	3.4397	2.1424	1.0874	2.1831	5.9929	7.4302	7.1973	5.3712
C8	2.4499	3.4297	1.3758	2.7665	2.8945	2.4567	1.4144		4.7990	5.4651	5.0825	3.8279	3.9818	3.4283	2.1630	1.0874	5.5373	6.5479	5.9833	3.9987
C9	2.7665	1.3758	3.4297	2.4499	3.8279	5.0825	5.4651	4.7990		1.4144	2.4567	2.8945	3.9987	5.9833	6.5479	5.5373	1.0874	2.1630	3.4283	3.9818
C10	3.8654	2.3605	4.1134	2.7479	5.0825	6.2258	6.3800	5.4651	1.4144		1.3940	2.4567	5.3712	7.1973	7.4302	5.9929	2.1831	1.0874	2.1424	3.4397
C11	4.1134	2.7479	3.8654	2.3605	5.4651	6.3800	6.2258	5.0825	2.4567	1.3940		1.4144	5.9929	7.4302	7.1973	5.3712	3.4397	2.1424	1.0874	2.1831
C12	3.4297	2.4499	2.7665	1.3758	4.7990	5.4651	5.0825	3.8279	2.8945	2.4567	1.4144		5.5373	6.5479	5.9833	3.9987	3.9818	3.4283	2.1630	1.0874
H13	2.1739	3.2477	3.4528	4.2123	1.0874	2.1831	3.4397	3.9818	3.9987	5.3712	5.9929	5.5373		2.5027	4.3189	5.0689	3.8683	6.1412	7.0784	6.3764
H14	3.3521	4.8448	3.8349	5.1905	2.1630	1.0874	2.1424	3.4283	5.9833	7.1973	7.4302	6.5479	2.5027		2.4442	4.3189	6.1412	8.1303	8.4898	7.0784
H15	3.8349	5.1905	3.3521	4.8448	3.4283	2.1424	1.0874	2.1630	6.5479	7.4302	7.1973	5.9833	4.3189	2.4442		2.5027	7.0784	8.4898	8.1303	6.1412
H16	3.4528	4.2123	2.1739	3.2477	3.9818	3.4397	2.1831	1.0874	5.5373	5.9929	5.3712	3.9987	5.0689	4.3189	2.5027		6.3764	7.0784	6.1412	3.8683
H17	3.2477	2.1739	4.2123	3.4528	3.9987	5.3712	5.9929	5.5373	1.0874	2.1831	3.4397	3.9818	3.8683	6.1412	7.0784	6.3764		2.5027	4.3189	5.0689
H18	4.8448	3.3521	5.1905	3.8349	5.9833	7.1973	7.4302	6.5479	2.1630	1.0874	2.1424	3.4283	6.1412	8.1303	8.4898	7.0784	2.5027		2.4442	4.3189
H19	5.1905	3.8349	4.8448	3.3521	6.5479	7.4302	7.1973	5.9833	3.4283	2.1424	1.0874	2.1630	7.0784	8.4898	8.1303	6.1412	4.3189	2.4442		2.5027
H20	4.2123	3.4528	3.2477	2.1739	5.5373	5.9929	5.3712	3.9987	3.9818	3.4397	2.1831	1.0874	6.3764	7.0784	6.1412	3.8683	5.0689	4.3189	2.5027

picture of biphenylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C9	147.588
C1	C3	C4	90.000	C1	C3	C8	122.412
C1	C5	C6	115.552	C1	C5	H13	123.478
C2	C1	C3	90.000	C2	C1	C5	147.588
C2	C4	C3	90.000	C2	C4	C12	122.412
C2	C9	C10	115.552	C2	C9	H17	123.478
C3	C1	C5	122.412	C3	C4	C12	147.588
C3	C8	C7	115.552	C3	C8	H16	123.478
C4	C2	C9	122.412	C4	C3	C8	147.588
C4	C12	C11	115.552	C4	C12	H20	123.478
C5	C6	C7	122.036	C5	C6	H14	119.091
C6	C5	H13	120.970	C6	C7	C8	122.036
C6	C7	H15	118.874	C7	C6	H14	118.874
C7	C8	H16	120.970	C8	C7	H15	119.091
C9	C10	C11	122.036	C9	C10	H18	119.091
C10	C9	H17	120.970	C10	C11	C12	122.036
C10	C11	H19	118.874	C11	C10	H18	118.874
C11	C12	H20	120.970	C12	C11	H19	119.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2=FULL/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 C12H8 (biphenylene)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)