CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-460.647557
Energy at 298.15K	-460.655087
HF Energy	-459.043500
Nuclear repulsion energy	585.544310

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3099	0.00
2	A_g	3213	3083	0.00
3	A_g	1740	1669	0.00
4	A_g	1526	1464	0.00
5	A_g	1436	1378	0.00
6	A_g	1183	1135	0.00
7	A_g	1141	1095	0.00
8	A_g	1012	971	0.00
9	A_g	780	749	0.00
10	A_g	398	382	0.00
11	A_u	958	920	0.00
12	A_u	883	848	0.00
13	A_u	577	554	0.00
14	A_u	558	536	0.00
15	A_u	147	141	0.00
16	B_1g	958	919	0.00
17	B_1g	883	847	0.00
18	B_1g	634	608	0.00
19	B_1g	454	436	0.00
20	B_1u	3229	3098	35.14
21	B_1u	3213	3082	18.00
22	B_1u	1667	1600	0.52
23	B_1u	1467	1407	35.62
24	B_1u	1277	1225	35.19
25	B_1u	1167	1120	18.85
26	B_1u	1048	1005	0.09
27	B_1u	980	941	30.28
28	B_1u	620	595	2.91
29	B_2g	918	881	0.00
30	B_2g	761	730	0.00
31	B_2g	405	389	0.00
32	B_2g	319	306	0.00
33	B_2u	3224	3093	42.84
34	B_2u	3198	3069	0.61
35	B_2u	1685	1617	1.04
36	B_2u	1486	1426	6.54
37	B_2u	1293	1241	2.06
38	B_2u	1146	1100	9.89
39	B_2u	1069	1025	0.74
40	B_2u	729	699	0.53
41	B_2u	211	203	0.65
42	B_3g	3223	3093	0.00
43	B_3g	3198	3068	0.00
44	B_3g	1681	1613	0.00
45	B_3g	1489	1428	0.00
46	B_3g	1304	1251	0.00
47	B_3g	1111	1066	0.00
48	B_3g	987	947	0.00
49	B_3g	602	578	0.00
50	B_3g	566	543	0.00
51	B_3u	918	880	5.76
52	B_3u	752	721	113.30
53	B_3u	365	350	2.67
54	B_3u	105	101	2.91

Unscaled Zero Point Vibrational Energy (zpe) 34562.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33159.2 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/cc-pVDZ

A	B	C
0.09234	0.02209	0.01783

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.718	0.761
C2	0.718	-0.761
C3	-0.718	0.761
C4	-0.718	-0.761
C5	1.458	1.927
C6	0.699	3.142
C7	-0.699	3.142
C8	-1.458	1.927
C9	1.458	-1.927
C10	0.699	-3.142
C11	-0.699	-3.142
C12	-1.458	-1.927
H13	2.553	1.947
H14	1.230	4.101
H15	-1.230	4.101
H16	-2.553	1.947
H17	2.553	-1.947
H18	1.230	-4.101
H19	-1.230	-4.101
H20	-2.553	-1.947

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		1.5228	1.4355	2.0928	1.3807	2.3805	2.7700	2.4682	2.7885	3.9033	4.1524	3.4585	2.1849	3.3784	3.8658	3.4789	3.2717	4.8891	5.2377	4.2466
C2	1.5228		2.0928	1.4355	2.7885	3.9033	4.1524	3.4585	1.3807	2.3805	2.7700	2.4682	3.2717	4.8891	5.2377	4.2466	2.1849	3.3784	3.8658	3.4789
C3	1.4355	2.0928		1.5228	2.4682	2.7700	2.3805	1.3807	3.4585	4.1524	3.9033	2.7885	3.4789	3.8658	3.3784	2.1849	4.2466	5.2377	4.8891	3.2717
C4	2.0928	1.4355	1.5228		3.4585	4.1524	3.9033	2.7885	2.4682	2.7700	2.3805	1.3807	4.2466	5.2377	4.8891	3.2717	3.4789	3.8658	3.3784	2.1849
C5	1.3807	2.7885	2.4682	3.4585		1.4324	2.4754	2.9158	3.8540	5.1254	5.5086	4.8327	1.0952	2.1857	3.4567	4.0109	4.0259	6.0321	6.5998	5.5763
C6	2.3805	3.9033	2.7700	4.1524	1.4324		1.3977	2.4754	5.1254	6.2837	6.4372	5.5086	2.2056	1.0961	2.1539	3.4643	5.4162	7.2620	7.4950	6.0392
C7	2.7700	4.1524	2.3805	3.9033	2.4754	1.3977		1.4324	5.5086	6.4372	6.2837	5.1254	3.4643	2.1539	1.0961	2.2056	6.0392	7.4950	7.2620	5.4162
C8	2.4682	3.4585	1.3807	2.7885	2.9158	2.4754	1.4324		4.8327	5.5086	5.1254	3.8540	4.0109	3.4567	2.1857	1.0952	5.5763	6.5998	6.0321	4.0259
C9	2.7885	1.3807	3.4585	2.4682	3.8540	5.1254	5.5086	4.8327		1.4324	2.4754	2.9158	4.0259	6.0321	6.5998	5.5763	1.0952	2.1857	3.4567	4.0109
C10	3.9033	2.3805	4.1524	2.7700	5.1254	6.2837	6.4372	5.5086	1.4324		1.3977	2.4754	5.4162	7.2620	7.4950	6.0392	2.2056	1.0961	2.1539	3.4643
C11	4.1524	2.7700	3.9033	2.3805	5.5086	6.4372	6.2837	5.1254	2.4754	1.3977		1.4324	6.0392	7.4950	7.2620	5.4162	3.4643	2.1539	1.0961	2.2056
C12	3.4585	2.4682	2.7885	1.3807	4.8327	5.5086	5.1254	3.8540	2.9158	2.4754	1.4324		5.5763	6.5998	6.0321	4.0259	4.0109	3.4567	2.1857	1.0952
H13	2.1849	3.2717	3.4789	4.2466	1.0952	2.2056	3.4643	4.0109	4.0259	5.4162	6.0392	5.5763		2.5276	4.3529	5.1058	3.8943	6.1909	7.1335	6.4214
H14	3.3784	4.8891	3.8658	5.2377	2.1857	1.0961	2.1539	3.4567	6.0321	7.2620	7.4950	6.5998	2.5276		2.4597	4.3529	6.1909	8.2015	8.5624	7.1335
H15	3.8658	5.2377	3.3784	4.8891	3.4567	2.1539	1.0961	2.1857	6.5998	7.4950	7.2620	6.0321	4.3529	2.4597		2.5276	7.1335	8.5624	8.2015	6.1909
H16	3.4789	4.2466	2.1849	3.2717	4.0109	3.4643	2.2056	1.0952	5.5763	6.0392	5.4162	4.0259	5.1058	4.3529	2.5276		6.4214	7.1335	6.1909	3.8943
H17	3.2717	2.1849	4.2466	3.4789	4.0259	5.4162	6.0392	5.5763	1.0952	2.2056	3.4643	4.0109	3.8943	6.1909	7.1335	6.4214		2.5276	4.3529	5.1058
H18	4.8891	3.3784	5.2377	3.8658	6.0321	7.2620	7.4950	6.5998	2.1857	1.0961	2.1539	3.4567	6.1909	8.2015	8.5624	7.1335	2.5276		2.4597	4.3529
H19	5.2377	3.8658	4.8891	3.3784	6.5998	7.4950	7.2620	6.0321	3.4567	2.1539	1.0961	2.1857	7.1335	8.5624	8.2015	6.1909	4.3529	2.4597		2.5276
H20	4.2466	3.4789	3.2717	2.1849	5.5763	6.0392	5.4162	4.0259	4.0109	3.4643	2.2056	1.0952	6.4214	7.1335	6.1909	3.8943	5.1058	4.3529	2.5276

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	147.585
C1	C3	C4	90.000	C1	C3	C8	122.415
C1	C5	C6	115.587	C1	C5	H13	123.468
C2	C1	C3	90.000	C2	C1	C5	147.585
C2	C4	C3	90.000	C2	C4	C12	122.415
C2	C9	C10	115.587	C2	C9	H17	123.468
C3	C1	C5	122.415	C3	C4	C12	147.585
C3	C8	C7	115.587	C3	C8	H16	123.468
C4	C2	C9	122.415	C4	C3	C8	147.585
C4	C12	C11	115.587	C4	C12	H20	123.468
C5	C6	C7	121.998	C5	C6	H14	119.028
C6	C5	H13	120.945	C6	C7	C8	121.998
C6	C7	H15	118.974	C7	C6	H14	118.974
C7	C8	H16	120.945	C8	C7	H15	119.028
C9	C10	C11	121.998	C9	C10	H18	119.028
C10	C9	H17	120.945	C10	C11	C12	121.998
C10	C11	H19	118.974	C11	C10	H18	118.974
C11	C12	H20	120.945	C12	C11	H19	119.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)