CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-459.863973
Energy at 298.15K	-459.870632
HF Energy	-458.864668
Nuclear repulsion energy	578.306091

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3204	3086	0.00
2	A_g	3182	3064	0.00
3	A_g	1686	1624	0.00
4	A_g	1487	1432	0.00
5	A_g	1410	1358	0.00
6	A_g	1209	1164	0.00
7	A_g	1120	1079	0.00
8	A_g	986	950	0.00
9	A_g	756	728	0.00
10	A_g	386	372	0.00
11	A_u	840	809	0.00
12	A_u	790	761	0.00
13	A_u	548	528	0.00
14	A_u	255	246	0.00
15	A_u	123	118	0.00
16	B_1g	847	816	0.00
17	B_1g	794	764	0.00
18	B_1g	584	563	0.00
19	B_1g	396	381	0.00
20	B_1u	3203	3085	67.41
21	B_1u	3181	3063	27.55
22	B_1u	1590	1531	0.35
23	B_1u	1430	1377	43.48
24	B_1u	1321	1272	14.13
25	B_1u	1198	1154	5.62
26	B_1u	1022	985	0.55
27	B_1u	952	917	16.03
28	B_1u	620	598	2.96
29	B_2g	822	792	0.00
30	B_2g	694	668	0.00
31	B_2g	376	362	0.00
32	B_2g	293	282	0.00
33	B_2u	3193	3075	65.85
34	B_2u	3162	3046	1.11
35	B_2u	1598	1539	0.51
36	B_2u	1454	1400	7.85
37	B_2u	1286	1239	1.52
38	B_2u	1142	1100	10.58
39	B_2u	1062	1023	0.00
40	B_2u	716	690	0.89
41	B_2u	204	196	1.12
42	B_3g	3192	3074	0.00
43	B_3g	3162	3046	0.00
44	B_3g	1607	1548	0.00
45	B_3g	1456	1402	0.00
46	B_3g	1307	1258	0.00
47	B_3g	1107	1066	0.00
48	B_3g	998	961	0.00
49	B_3g	605	582	0.00
50	B_3g	568	547	0.00
51	B_3u	831	800	13.39
52	B_3u	690	665	204.10
53	B_3u	357	344	3.30
54	B_3u	99	95	5.31

Unscaled Zero Point Vibrational Energy (zpe) 33550.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 32312.4 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/LANL2DZ

A	B	C
0.08978	0.02156	0.01739

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.729	0.771
C2	0.729	-0.771
C3	-0.729	0.771
C4	-0.729	-0.771
C5	1.480	1.951
C6	0.711	3.182
C7	-0.711	3.182
C8	-1.480	1.951
C9	1.480	-1.951
C10	0.711	-3.182
C11	-0.711	-3.182
C12	-1.480	-1.951
H13	2.573	1.973
H14	1.241	4.140
H15	-1.241	4.140
H16	-2.573	1.973
H17	2.573	-1.973
H18	1.241	-4.140
H19	-1.241	-4.140
H20	-2.573	-1.973

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		1.5411	1.4574	2.1211	1.3992	2.4111	2.8083	2.5041	2.8233	3.9522	4.2063	3.5049	2.2012	3.4085	3.9032	3.5134	3.3054	4.9376	5.2912	4.2923
C2	1.5411		2.1211	1.4574	2.8233	3.9522	4.2063	3.5049	1.3992	2.4111	2.8083	2.5041	3.3054	4.9376	5.2912	4.2923	2.2012	3.4085	3.9032	3.5134
C3	1.4574	2.1211		1.5411	2.5041	2.8083	2.4111	1.3992	3.5049	4.2063	3.9522	2.8233	3.5134	3.9032	3.4085	2.2012	4.2923	5.2912	4.9376	3.3054
C4	2.1211	1.4574	1.5411		3.5049	4.2063	3.9522	2.8233	2.5041	2.8083	2.4111	1.3992	4.2923	5.2912	4.9376	3.3054	3.5134	3.9032	3.4085	2.2012
C5	1.3992	2.8233	2.5041	3.5049		1.4507	2.5130	2.9594	3.9021	5.1898	5.5808	4.8974	1.0931	2.2023	3.4921	4.0524	4.0731	6.0961	6.6714	5.6407
C6	2.4111	3.9522	2.8083	4.2063	1.4507		1.4227	2.5130	5.1898	6.3631	6.5203	5.5808	2.2194	1.0953	2.1750	3.4994	5.4800	7.3411	7.5777	6.1115
C7	2.8083	4.2063	2.4111	3.9522	2.5130	1.4227		1.4507	5.5808	6.5203	6.3631	5.1898	3.4994	2.1750	1.0953	2.2194	6.1115	7.5777	7.3411	5.4800
C8	2.5041	3.5049	1.3992	2.8233	2.9594	2.5130	1.4507		4.8974	5.5808	5.1898	3.9021	4.0524	3.4921	2.2023	1.0931	5.6407	6.6714	6.0961	4.0731
C9	2.8233	1.3992	3.5049	2.5041	3.9021	5.1898	5.5808	4.8974		1.4507	2.5130	2.9594	4.0731	6.0961	6.6714	5.6407	1.0931	2.2023	3.4921	4.0524
C10	3.9522	2.4111	4.2063	2.8083	5.1898	6.3631	6.5203	5.5808	1.4507		1.4227	2.5130	5.4800	7.3411	7.5777	6.1115	2.2194	1.0953	2.1750	3.4994
C11	4.2063	2.8083	3.9522	2.4111	5.5808	6.5203	6.3631	5.1898	2.5130	1.4227		1.4507	6.1115	7.5777	7.3411	5.4800	3.4994	2.1750	1.0953	2.2194
C12	3.5049	2.5041	2.8233	1.3992	4.8974	5.5808	5.1898	3.9021	2.9594	2.5130	1.4507		5.6407	6.6714	6.0961	4.0731	4.0524	3.4921	2.2023	1.0931
H13	2.2012	3.3054	3.5134	4.2923	1.0931	2.2194	3.4994	4.0524	4.0731	5.4800	6.1115	5.6407		2.5441	4.3865	5.1452	3.9454	6.2564	7.2050	6.4837
H14	3.4085	4.9376	3.9032	5.2912	2.2023	1.0953	2.1750	3.4921	6.0961	7.3411	7.5777	6.6714	2.5441		2.4817	4.3865	6.2564	8.2808	8.6446	7.2050
H15	3.9032	5.2912	3.4085	4.9376	3.4921	2.1750	1.0953	2.2023	6.6714	7.5777	7.3411	6.0961	4.3865	2.4817		2.5441	7.2050	8.6446	8.2808	6.2564
H16	3.5134	4.2923	2.2012	3.3054	4.0524	3.4994	2.2194	1.0931	5.6407	6.1115	5.4800	4.0731	5.1452	4.3865	2.5441		6.4837	7.2050	6.2564	3.9454
H17	3.3054	2.2012	4.2923	3.5134	4.0731	5.4800	6.1115	5.6407	1.0931	2.2194	3.4994	4.0524	3.9454	6.2564	7.2050	6.4837		2.5441	4.3865	5.1452
H18	4.9376	3.4085	5.2912	3.9032	6.0961	7.3411	7.5777	6.6714	2.2023	1.0953	2.1750	3.4921	6.2564	8.2808	8.6446	7.2050	2.5441		2.4817	4.3865
H19	5.2912	3.9032	4.9376	3.4085	6.6714	7.5777	7.3411	6.0961	3.4921	2.1750	1.0953	2.2023	7.2050	8.6446	8.2808	6.2564	4.3865	2.4817		2.5441
H20	4.2923	3.5134	3.3054	2.2012	5.6407	6.1115	5.4800	4.0731	4.0524	3.4994	2.2194	1.0931	6.4837	7.2050	6.2564	3.9454	5.1452	4.3865	2.5441

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	147.536
C1	C3	C4	90.000	C1	C3	C8	122.464
C1	C5	C6	115.555	C1	C5	H13	123.597
C2	C1	C3	90.000	C2	C1	C5	147.536
C2	C4	C3	90.000	C2	C4	C12	122.464
C2	C9	C10	115.555	C2	C9	H17	123.597
C3	C1	C5	122.464	C3	C4	C12	147.536
C3	C8	C7	115.555	C3	C8	H16	123.597
C4	C2	C9	122.464	C4	C3	C8	147.536
C4	C12	C11	115.555	C4	C12	H20	123.597
C5	C6	C7	121.981	C5	C6	H14	119.109
C6	C5	H13	120.848	C6	C7	C8	121.981
C6	C7	H15	118.909	C7	C6	H14	118.909
C7	C8	H16	120.848	C8	C7	H15	119.109
C9	C10	C11	121.981	C9	C10	H18	119.109
C10	C9	H17	120.848	C10	C11	C12	121.981
C10	C11	H19	118.909	C11	C10	H18	118.909
C11	C12	H20	120.848	C12	C11	H19	119.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)