CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-460.641399
Energy at 298.15K
HF Energy	-459.026698
Nuclear repulsion energy	589.661224

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3077	0.00
2	A_g	3252	3061	0.00
3	A_g	1756	1653	0.00
4	A_g	1541	1451	0.00
5	A_g	1469	1383	0.00
6	A_g	1215	1144	0.00
7	A_g	1155	1087	0.00
8	A_g	1027	967	0.00
9	A_g	791	745	0.00
10	A_g	403	380	0.00
11	A_u	924	870	0.00
12	A_u	873	822	0.00
13	A_u	530	499	0.00
14	A_u	146	137	0.00
15	A_u	152i	143i	0.00
16	B_1g	925	871	0.00
17	B_1g	875	823	0.00
18	B_1g	528	497	0.00
19	B_1g	446	419	0.00
20	B_1u	3267	3076	48.65
21	B_1u	3251	3061	19.26
22	B_1u	1689	1590	0.55
23	B_1u	1501	1413	35.54
24	B_1u	1294	1218	28.78
25	B_1u	1193	1123	23.83
26	B_1u	1070	1007	0.27
27	B_1u	991	933	26.50
28	B_1u	631	594	3.12
29	B_2g	887	835	0.00
30	B_2g	758	713	0.00
31	B_2g	371	350	0.00
32	B_2g	318	300	0.00
33	B_2u	3262	3070	53.94
34	B_2u	3239	3049	0.55
35	B_2u	1703	1603	0.91
36	B_2u	1517	1428	6.87
37	B_2u	1326	1248	1.22
38	B_2u	1170	1102	8.38
39	B_2u	1088	1024	1.29
40	B_2u	742	698	0.44
41	B_2u	215	202	0.63
42	B_3g	3261	3070	0.00
43	B_3g	3238	3049	0.00
44	B_3g	1699	1600	0.00
45	B_3g	1519	1430	0.00
46	B_3g	1338	1260	0.00
47	B_3g	1135	1069	0.00
48	B_3g	1001	943	0.00
49	B_3g	615	579	0.00
50	B_3g	572	538	0.00
51	B_3u	889	837	5.06
52	B_3u	752	708	114.36
53	B_3u	355	335	1.29
54	B_3u	102	96	2.28

Unscaled Zero Point Vibrational Energy (zpe) 34464.9 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 32445.2 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 QCISD/6-31G**

A	B	C
0.09361	0.02240	0.01807

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

Geometric Data calculated at QCISD/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.756
C2	0.713	-0.756
C3	-0.713	0.756
C4	-0.713	-0.756
C5	1.449	1.914
C6	0.694	3.121
C7	-0.694	3.121
C8	-1.449	1.914
C9	1.449	-1.914
C10	0.694	-3.121
C11	-0.694	-3.121
C12	-1.449	-1.914
H13	2.531	1.934
H14	1.219	4.068
H15	-1.219	4.068
H16	-2.531	1.934
H17	2.531	-1.934
H18	1.219	-4.068
H19	-1.219	-4.068
H20	-2.531	-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		1.5127	1.4259	2.0788	1.3714	2.3646	2.7517	2.4520	2.7696	3.8773	4.1247	3.4354	2.1663	3.3504	3.8343	3.4512	3.2473	4.8510	5.1971	4.2146
C2	1.5127		2.0788	1.4259	2.7696	3.8773	4.1247	3.4354	1.3714	2.3646	2.7517	2.4520	3.2473	4.8510	5.1971	4.2146	2.1663	3.3504	3.8343	3.4512
C3	1.4259	2.0788		1.5127	2.4520	2.7517	2.3646	1.3714	3.4354	4.1247	3.8773	2.7696	3.4512	3.8343	3.3504	2.1663	4.2146	5.1971	4.8510	3.2473
C4	2.0788	1.4259	1.5127		3.4354	4.1247	3.8773	2.7696	2.4520	2.7517	2.3646	1.3714	4.2146	5.1971	4.8510	3.2473	3.4512	3.8343	3.3504	2.1663
C5	1.3714	2.7696	2.4520	3.4354		1.4235	2.4596	2.8973	3.8275	5.0908	5.4717	4.8004	1.0826	2.1666	3.4293	3.9797	3.9974	5.9863	6.5499	5.5358
C6	2.3646	3.8773	2.7517	4.1247	1.4235		1.3887	2.4596	5.0908	6.2418	6.3944	5.4717	2.1866	1.0830	2.1353	3.4367	5.3786	7.2083	7.4394	5.9965
C7	2.7517	4.1247	2.3646	3.8773	2.4596	1.3887		1.4235	5.4717	6.3944	6.2418	5.0908	3.4367	2.1353	1.0830	2.1866	5.9965	7.4394	7.2083	5.3786
C8	2.4520	3.4354	1.3714	2.7696	2.8973	2.4596	1.4235		4.8004	5.4717	5.0908	3.8275	3.9797	3.4293	2.1666	1.0826	5.5358	6.5499	5.9863	3.9974
C9	2.7696	1.3714	3.4354	2.4520	3.8275	5.0908	5.4717	4.8004		1.4235	2.4596	2.8973	3.9974	5.9863	6.5499	5.5358	1.0826	2.1666	3.4293	3.9797
C10	3.8773	2.3646	4.1247	2.7517	5.0908	6.2418	6.3944	5.4717	1.4235		1.3887	2.4596	5.3786	7.2083	7.4394	5.9965	2.1866	1.0830	2.1353	3.4367
C11	4.1247	2.7517	3.8773	2.3646	5.4717	6.3944	6.2418	5.0908	2.4596	1.3887		1.4235	5.9965	7.4394	7.2083	5.3786	3.4367	2.1353	1.0830	2.1866
C12	3.4354	2.4520	2.7696	1.3714	4.8004	5.4717	5.0908	3.8275	2.8973	2.4596	1.4235		5.5358	6.5499	5.9863	3.9974	3.9797	3.4293	2.1666	1.0826
H13	2.1663	3.2473	3.4512	4.2146	1.0826	2.1866	3.4367	3.9797	3.9974	5.3786	5.9965	5.5358		2.5048	4.3149	5.0620	3.8687	6.1442	7.0778	6.3711
H14	3.3504	4.8510	3.8343	5.1971	2.1666	1.0830	2.1353	3.4293	5.9863	7.2083	7.4394	6.5499	2.5048		2.4386	4.3149	6.1442	8.1364	8.4940	7.0778
H15	3.8343	5.1971	3.3504	4.8510	3.4293	2.1353	1.0830	2.1666	6.5499	7.4394	7.2083	5.9863	4.3149	2.4386		2.5048	7.0778	8.4940	8.1364	6.1442
H16	3.4512	4.2146	2.1663	3.2473	3.9797	3.4367	2.1866	1.0826	5.5358	5.9965	5.3786	3.9974	5.0620	4.3149	2.5048		6.3711	7.0778	6.1442	3.8687
H17	3.2473	2.1663	4.2146	3.4512	3.9974	5.3786	5.9965	5.5358	1.0826	2.1866	3.4367	3.9797	3.8687	6.1442	7.0778	6.3711		2.5048	4.3149	5.0620
H18	4.8510	3.3504	5.1971	3.8343	5.9863	7.2083	7.4394	6.5499	2.1666	1.0830	2.1353	3.4293	6.1442	8.1364	8.4940	7.0778	2.5048		2.4386	4.3149
H19	5.1971	3.8343	4.8510	3.3504	6.5499	7.4394	7.2083	5.9863	3.4293	2.1353	1.0830	2.1666	7.0778	8.4940	8.1364	6.1442	4.3149	2.4386		2.5048
H20	4.2146	3.4512	3.2473	2.1663	5.5358	5.9965	5.3786	3.9974	3.9797	3.4367	2.1866	1.0826	6.3711	7.0778	6.1442	3.8687	5.0620	4.3149	2.5048

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	147.558
C1	C3	C4	90.000	C1	C3	C8	122.442
C1	C5	C6	115.558	C1	C5	H13	123.533
C2	C1	C3	90.000	C2	C1	C5	147.558
C2	C4	C3	90.000	C2	C4	C12	122.442
C2	C9	C10	115.558	C2	C9	H17	123.533
C3	C1	C5	122.442	C3	C4	C12	147.558
C3	C8	C7	115.558	C3	C8	H16	123.533
C4	C2	C9	122.442	C4	C3	C8	147.558
C4	C12	C11	115.558	C4	C12	H20	123.533
C5	C6	C7	122.000	C5	C6	H14	119.006
C6	C5	H13	120.909	C6	C7	C8	122.000
C6	C7	H15	118.994	C7	C6	H14	118.994
C7	C8	H16	120.909	C8	C7	H15	119.006
C9	C10	C11	122.000	C9	C10	H18	119.006
C10	C9	H17	120.909	C10	C11	C12	122.000
C10	C11	H19	118.994	C11	C10	H18	118.994
C11	C12	H20	120.909	C12	C11	H19	119.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)