CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-460.661021
Energy at 298.15K	-460.668277
HF Energy	-459.053062
Nuclear repulsion energy	585.185484

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3095	0.00
2	A_g	3210	3079	0.00
3	A_g	1713	1643	0.00
4	A_g	1538	1475	0.00
5	A_g	1411	1353	0.00
6	A_g	1197	1148	0.00
7	A_g	1151	1104	0.00
8	A_g	1007	966	0.00
9	A_g	766	735	0.00
10	A_g	393	377	0.00
11	A_u	925	887	0.00
12	A_u	854	819	0.00
13	A_u	557	534	0.00
14	A_u	447	429	0.00
15	A_u	140	134	0.00
16	B_1g	922	884	0.00
17	B_1g	852	817	0.00
18	B_1g	610	585	0.00
19	B_1g	432	414	0.00
20	B_1u	3226	3094	32.91
21	B_1u	3210	3078	7.39
22	B_1u	1612	1546	0.52
23	B_1u	1437	1378	43.43
24	B_1u	1427	1369	0.28
25	B_1u	1170	1122	5.18
26	B_1u	1025	983	0.13
27	B_1u	995	954	13.21
28	B_1u	608	583	3.92
29	B_2g	896	859	0.00
30	B_2g	741	710	0.00
31	B_2g	398	382	0.00
32	B_2g	302	290	0.00
33	B_2u	3219	3087	31.98
34	B_2u	3199	3068	0.01
35	B_2u	1616	1550	1.05
36	B_2u	1451	1391	3.20
37	B_2u	1269	1217	4.43
38	B_2u	1140	1093	13.20
39	B_2u	1060	1016	0.99
40	B_2u	714	685	0.17
41	B_2u	206	197	0.82
42	B_3g	3219	3087	0.00
43	B_3g	3198	3067	0.00
44	B_3g	1618	1552	0.00
45	B_3g	1450	1391	0.00
46	B_3g	1276	1224	0.00
47	B_3g	1107	1061	0.00
48	B_3g	980	940	0.00
49	B_3g	591	567	0.00
50	B_3g	549	527	0.00
51	B_3u	899	862	4.98
52	B_3u	734	704	145.28
53	B_3u	359	344	3.58
54	B_3u	97	93	3.30

Unscaled Zero Point Vibrational Energy (zpe) 34174.4 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 32773.2 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 MP2/aug-cc-pVDZ

A	B	C
0.09194	0.02209	0.01781

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.716	0.758
C2	0.716	-0.758
C3	-0.716	0.758
C4	-0.716	-0.758
C5	1.462	1.932
C6	0.704	3.140
C7	-0.704	3.140
C8	-1.462	1.932
C9	1.462	-1.932
C10	0.704	-3.140
C11	-0.704	-3.140
C12	-1.462	-1.932
H13	2.555	1.951
H14	1.230	4.100
H15	-1.230	4.100
H16	-2.555	1.951
H17	2.555	-1.951
H18	1.230	-4.100
H19	-1.230	-4.100
H20	-2.555	-1.951

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		1.5169	1.4325	2.0864	1.3898	2.3813	2.7726	2.4737	2.7913	3.8982	4.1488	3.4611	2.1915	3.3804	3.8666	3.4818	3.2743	4.8851	5.2333	4.2475
C2	1.5169		2.0864	1.4325	2.7913	3.8982	4.1488	3.4611	1.3898	2.3813	2.7726	2.4737	3.2743	4.8851	5.2333	4.2475	2.1915	3.3804	3.8666	3.4818
C3	1.4325	2.0864		1.5169	2.4737	2.7726	2.3813	1.3898	3.4611	4.1488	3.8982	2.7913	3.4818	3.8666	3.3804	2.1915	4.2475	5.2333	4.8851	3.2743
C4	2.0864	1.4325	1.5169		3.4611	4.1488	3.8982	2.7913	2.4737	2.7726	2.3813	1.3898	4.2475	5.2333	4.8851	3.2743	3.4818	3.8666	3.3804	2.1915
C5	1.3898	2.7913	2.4737	3.4611		1.4261	2.4797	2.9231	3.8631	5.1276	5.5143	4.8444	1.0937	2.1804	3.4560	4.0166	4.0334	6.0356	6.6044	5.5862
C6	2.3813	3.8982	2.7726	4.1488	1.4261		1.4077	2.4797	5.1276	6.2795	6.4354	5.5143	2.2001	1.0945	2.1588	3.4690	5.4167	7.2584	7.4931	6.0444
C7	2.7726	4.1488	2.3813	3.8982	2.4797	1.4077		1.4261	5.5143	6.4354	6.2795	5.1276	3.4690	2.1588	1.0945	2.2001	6.0444	7.4931	7.2584	5.4167
C8	2.4737	3.4611	1.3898	2.7913	2.9231	2.4797	1.4261		4.8444	5.5143	5.1276	3.8631	4.0166	3.4560	2.1804	1.0937	5.5862	6.6044	6.0356	4.0334
C9	2.7913	1.3898	3.4611	2.4737	3.8631	5.1276	5.5143	4.8444		1.4261	2.4797	2.9231	4.0334	6.0356	6.6044	5.5862	1.0937	2.1804	3.4560	4.0166
C10	3.8982	2.3813	4.1488	2.7726	5.1276	6.2795	6.4354	5.5143	1.4261		1.4077	2.4797	5.4167	7.2584	7.4931	6.0444	2.2001	1.0945	2.1588	3.4690
C11	4.1488	2.7726	3.8982	2.3813	5.5143	6.4354	6.2795	5.1276	2.4797	1.4077		1.4261	6.0444	7.4931	7.2584	5.4167	3.4690	2.1588	1.0945	2.2001
C12	3.4611	2.4737	2.7913	1.3898	4.8444	5.5143	5.1276	3.8631	2.9231	2.4797	1.4261		5.5862	6.6044	6.0356	4.0334	4.0166	3.4560	2.1804	1.0937
H13	2.1915	3.2743	3.4818	4.2475	1.0937	2.2001	3.4690	4.0166	4.0334	5.4167	6.0444	5.5862		2.5246	4.3522	5.1101	3.9016	6.1938	7.1367	6.4293
H14	3.3804	4.8851	3.8666	5.2333	2.1804	1.0945	2.1588	3.4560	6.0356	7.2584	7.4931	6.6044	2.5246		2.4595	4.3522	6.1938	8.1992	8.5601	7.1367
H15	3.8666	5.2333	3.3804	4.8851	3.4560	2.1588	1.0945	2.1804	6.6044	7.4931	7.2584	6.0356	4.3522	2.4595		2.5246	7.1367	8.5601	8.1992	6.1938
H16	3.4818	4.2475	2.1915	3.2743	4.0166	3.4690	2.2001	1.0937	5.5862	6.0444	5.4167	4.0334	5.1101	4.3522	2.5246		6.4293	7.1367	6.1938	3.9016
H17	3.2743	2.1915	4.2475	3.4818	4.0334	5.4167	6.0444	5.5862	1.0937	2.2001	3.4690	4.0166	3.9016	6.1938	7.1367	6.4293		2.5246	4.3522	5.1101
H18	4.8851	3.3804	5.2333	3.8666	6.0356	7.2584	7.4931	6.6044	2.1804	1.0945	2.1588	3.4560	6.1938	8.1992	8.5601	7.1367	2.5246		2.4595	4.3522
H19	5.2333	3.8666	4.8851	3.3804	6.6044	7.4931	7.2584	6.0356	3.4560	2.1588	1.0945	2.1804	7.1367	8.5601	8.1992	6.1938	4.3522	2.4595		2.5246
H20	4.2475	3.4818	3.2743	2.1915	5.5862	6.0444	5.4167	4.0334	4.0166	3.4690	2.2001	1.0937	6.4293	7.1367	6.1938	3.9016	5.1101	4.3522	2.5246

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	147.572
C1	C3	C4	90.000	C1	C3	C8	122.428
C1	C5	C6	115.480	C1	C5	H13	123.437
C2	C1	C3	90.000	C2	C1	C5	147.572
C2	C4	C3	90.000	C2	C4	C12	122.428
C2	C9	C10	115.480	C2	C9	H17	123.437
C3	C1	C5	122.428	C3	C4	C12	147.572
C3	C8	C7	115.480	C3	C8	H16	123.437
C4	C2	C9	122.428	C4	C3	C8	147.572
C4	C12	C11	115.480	C4	C12	H20	123.437
C5	C6	C7	122.092	C5	C6	H14	119.190
C6	C5	H13	121.083	C6	C7	C8	122.092
C6	C7	H15	118.718	C7	C6	H14	118.718
C7	C8	H16	121.083	C8	C7	H15	119.190
C9	C10	C11	122.092	C9	C10	H18	119.190
C10	C9	H17	121.083	C10	C11	C12	122.092
C10	C11	H19	118.718	C11	C10	H18	118.718
C11	C12	H20	121.083	C12	C11	H19	119.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)