CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-461.054095
Energy at 298.15K	-461.061750
HF Energy	-459.157882
Nuclear repulsion energy	590.773979

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3074	0.00
2	A_g	3210	3059	0.00
3	A_g	1716	1635	0.00
4	A_g	1538	1466	0.00
5	A_g	1427	1360	0.00
6	A_g	1199	1142	0.00
7	A_g	1157	1102	0.00
8	A_g	1014	966	0.00
9	A_g	771	735	0.00
10	A_g	396	377	0.00
11	A_u	967	921	0.00
12	A_u	880	839	0.00
13	A_u	779	743	0.00
14	A_u	574	547	0.00
15	A_u	141	134	0.00
16	B_1g	968	923	0.00
17	B_1g	874	833	0.00
18	B_1g	701	668	0.00
19	B_1g	453	432	0.00
20	B_1u	3225	3073	25.10
21	B_1u	3209	3058	8.08
22	B_1u	1621	1545	0.24
23	B_1u	1449	1381	34.08
24	B_1u	1420	1353	10.98
25	B_1u	1177	1122	6.17
26	B_1u	1034	986	0.10
27	B_1u	1000	953	13.37
28	B_1u	614	585	3.98
29	B_2g	924	881	0.00
30	B_2g	752	717	0.00
31	B_2g	416	396	0.00
32	B_2g	309	294	0.00
33	B_2u	3219	3067	25.88
34	B_2u	3197	3046	0.12
35	B_2u	1621	1545	0.99
36	B_2u	1472	1402	4.21
37	B_2u	1285	1225	3.83
38	B_2u	1147	1093	13.20
39	B_2u	1071	1021	0.96
40	B_2u	721	687	0.16
41	B_2u	210	200	0.81
42	B_3g	3218	3067	0.00
43	B_3g	3197	3046	0.00
44	B_3g	1624	1547	0.00
45	B_3g	1472	1403	0.00
46	B_3g	1296	1235	0.00
47	B_3g	1115	1062	0.00
48	B_3g	997	951	0.00
49	B_3g	598	570	0.00
50	B_3g	559	533	0.00
51	B_3u	924	881	6.07
52	B_3u	743	708	138.54
53	B_3u	363	346	3.65
54	B_3u	99	94	3.07

Unscaled Zero Point Vibrational Energy (zpe) 34643.1 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 33011.4 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/aug-cc-pVTZ

A	B	C
0.09380	0.02250	0.01815

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.753
C2	0.709	-0.753
C3	-0.709	0.753
C4	-0.709	-0.753
C5	1.447	1.914
C6	0.697	3.111
C7	-0.697	3.111
C8	-1.447	1.914
C9	1.447	-1.914
C10	0.697	-3.111
C11	-0.697	-3.111
C12	-1.447	-1.914
H13	2.529	1.934
H14	1.216	4.061
H15	-1.216	4.061
H16	-2.529	1.934
H17	2.529	-1.934
H18	1.216	-4.061
H19	-1.216	-4.061
H20	-2.529	-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		1.5052	1.4189	2.0686	1.3758	2.3587	2.7461	2.4493	2.7667	3.8639	4.1119	3.4294	2.1692	3.3470	3.8282	3.4471	3.2446	4.8403	5.1846	4.2076
C2	1.5052		2.0686	1.4189	2.7667	3.8639	4.1119	3.4294	1.3758	2.3587	2.7461	2.4493	3.2446	4.8403	5.1846	4.2076	2.1692	3.3470	3.8282	3.4471
C3	1.4189	2.0686		1.5052	2.4493	2.7461	2.3587	1.3758	3.4294	4.1119	3.8639	2.7667	3.4471	3.8282	3.3470	2.1692	4.2076	5.1846	4.8403	3.2446
C4	2.0686	1.4189	1.5052		3.4294	4.1119	3.8639	2.7667	2.4493	2.7461	2.3587	1.3758	4.2076	5.1846	4.8403	3.2446	3.4471	3.8282	3.3470	2.1692
C5	1.3758	2.7667	2.4493	3.4294		1.4129	2.4555	2.8939	3.8280	5.0810	5.4634	4.7988	1.0822	2.1594	3.4211	3.9760	3.9970	5.9795	6.5418	5.5329
C6	2.3587	3.8639	2.7461	4.1119	1.4129		1.3936	2.4555	5.0810	6.2226	6.3767	5.4634	2.1779	1.0826	2.1361	3.4339	5.3674	7.1911	7.4231	5.9882
C7	2.7461	4.1119	2.3587	3.8639	2.4555	1.3936		1.4129	5.4634	6.3767	6.2226	5.0810	3.4339	2.1361	1.0826	2.1779	5.9882	7.4231	7.1911	5.3674
C8	2.4493	3.4294	1.3758	2.7667	2.8939	2.4555	1.4129		4.7988	5.4634	5.0810	3.8280	3.9760	3.4211	2.1594	1.0822	5.5329	6.5418	5.9795	3.9970
C9	2.7667	1.3758	3.4294	2.4493	3.8280	5.0810	5.4634	4.7988		1.4129	2.4555	2.8939	3.9970	5.9795	6.5418	5.5329	1.0822	2.1594	3.4211	3.9760
C10	3.8639	2.3587	4.1119	2.7461	5.0810	6.2226	6.3767	5.4634	1.4129		1.3936	2.4555	5.3674	7.1911	7.4231	5.9882	2.1779	1.0826	2.1361	3.4339
C11	4.1119	2.7461	3.8639	2.3587	5.4634	6.3767	6.2226	5.0810	2.4555	1.3936		1.4129	5.9882	7.4231	7.1911	5.3674	3.4339	2.1361	1.0826	2.1779
C12	3.4294	2.4493	2.7667	1.3758	4.7988	5.4634	5.0810	3.8280	2.8939	2.4555	1.4129		5.5329	6.5418	5.9795	3.9970	3.9760	3.4211	2.1594	1.0822
H13	2.1692	3.2446	3.4471	4.2076	1.0822	2.1779	3.4339	3.9760	3.9970	5.3674	5.9882	5.5329		2.4996	4.3074	5.0579	3.8676	6.1368	7.0687	6.3671
H14	3.3470	4.8403	3.8282	5.1846	2.1594	1.0826	2.1361	3.4211	5.9795	7.1911	7.4231	6.5418	2.4996		2.4330	4.3074	6.1368	8.1221	8.4787	7.0687
H15	3.8282	5.1846	3.3470	4.8403	3.4211	2.1361	1.0826	2.1594	6.5418	7.4231	7.1911	5.9795	4.3074	2.4330		2.4996	7.0687	8.4787	8.1221	6.1368
H16	3.4471	4.2076	2.1692	3.2446	3.9760	3.4339	2.1779	1.0822	5.5329	5.9882	5.3674	3.9970	5.0579	4.3074	2.4996		6.3671	7.0687	6.1368	3.8676
H17	3.2446	2.1692	4.2076	3.4471	3.9970	5.3674	5.9882	5.5329	1.0822	2.1779	3.4339	3.9760	3.8676	6.1368	7.0687	6.3671		2.4996	4.3074	5.0579
H18	4.8403	3.3470	5.1846	3.8282	5.9795	7.1911	7.4231	6.5418	2.1594	1.0826	2.1361	3.4211	6.1368	8.1221	8.4787	7.0687	2.4996		2.4330	4.3074
H19	5.1846	3.8282	4.8403	3.3470	6.5418	7.4231	7.1911	5.9795	3.4211	2.1361	1.0826	2.1594	7.0687	8.4787	8.1221	6.1368	4.3074	2.4330		2.4996
H20	4.2076	3.4471	3.2446	2.1692	5.5329	5.9882	5.3674	3.9970	3.9760	3.4339	2.1779	1.0822	6.3671	7.0687	6.1368	3.8676	5.0579	4.3074	2.4996

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	147.583
C1	C3	C4	90.000	C1	C3	C8	122.417
C1	C5	C6	115.515	C1	C5	H13	123.465
C2	C1	C3	90.000	C2	C1	C5	147.583
C2	C4	C3	90.000	C2	C4	C12	122.417
C2	C9	C10	115.515	C2	C9	H17	123.465
C3	C1	C5	122.417	C3	C4	C12	147.583
C3	C8	C7	115.515	C3	C8	H16	123.465
C4	C2	C9	122.417	C4	C3	C8	147.583
C4	C12	C11	115.515	C4	C12	H20	123.465
C5	C6	C7	122.069	C5	C6	H14	119.246
C6	C5	H13	121.021	C6	C7	C8	122.069
C6	C7	H15	118.686	C7	C6	H14	118.686
C7	C8	H16	121.021	C8	C7	H15	119.246
C9	C10	C11	122.069	C9	C10	H18	119.246
C10	C9	H17	121.021	C10	C11	C12	122.069
C10	C11	H19	118.686	C11	C10	H18	118.686
C11	C12	H20	121.021	C12	C11	H19	119.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)