CCCBDB calculation results Page

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

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-460.796434
Energy at 298.15K
HF Energy	-459.139757
Nuclear repulsion energy	590.752315

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 CCSD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3091	0.00
2	A_g	3222	3075	0.00
3	A_g	1735	1656	0.00
4	A_g	1515	1446	0.00
5	A_g	1452	1386	0.00
6	A_g	1204	1149	0.00
7	A_g	1134	1083	0.00
8	A_g	1014	968	0.00
9	A_g	787	751	0.00
10	A_g	400	382	0.00
11	A_u	755	721	0.00
12	A_u	717	684	0.00
13	A_u	120	114	0.00
14	A_u	987i	942i	0.00
15	A_u	2497i	2383i	0.00
16	B_1g	795	759	0.00
17	B_1g	710	678	0.00
18	B_1g	169i	162i	0.00
19	B_1g	1537i	1467i	0.00
20	B_1u	3237	3090	34.93
21	B_1u	3221	3075	18.22
22	B_1u	1666	1590	1.06
23	B_1u	1481	1414	37.80
24	B_1u	1272	1214	18.69
25	B_1u	1178	1124	20.57
26	B_1u	1059	1010	0.21
27	B_1u	976	932	32.16
28	B_1u	630	601	2.72
29	B_2g	659	629	0.00
30	B_2g	637	608	0.00
31	B_2g	223	213	0.00
32	B_2g	517i	494i	0.00
33	B_2u	3232	3085	44.30
34	B_2u	3208	3062	0.68
35	B_2u	1678	1602	0.97
36	B_2u	1496	1428	6.24
37	B_2u	1313	1253	1.82
38	B_2u	1158	1105	9.92
39	B_2u	1079	1030	0.58
40	B_2u	737	703	0.52
41	B_2u	212	202	0.65
42	B_3g	3232	3084	0.00
43	B_3g	3208	3061	0.00
44	B_3g	1679	1602	0.00
45	B_3g	1499	1431	0.00
46	B_3g	1325	1265	0.00
47	B_3g	1122	1071	0.00
48	B_3g	989	944	0.00
49	B_3g	609	582	0.00
50	B_3g	565	539	0.00
51	B_3u	677	646	150.30
52	B_3u	660	630	7.06
53	B_3u	139	133	1.98
54	B_3u	172i	164i	0.19

Unscaled Zero Point Vibrational Energy (zpe) 29486.8 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 28142.2 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 CCSD/TZVP

A	B	C
0.09402	0.02248	0.01814

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

Geometric Data calculated at CCSD/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.756
C2	0.712	-0.756
C3	-0.712	0.756
C4	-0.712	-0.756
C5	1.445	1.910
C6	0.692	3.115
C7	-0.692	3.115
C8	-1.445	1.910
C9	1.445	-1.910
C10	0.692	-3.115
C11	-0.692	-3.115
C12	-1.445	-1.910
H13	2.528	1.930
H14	1.218	4.063
H15	-1.218	4.063
H16	-2.528	1.930
H17	2.528	-1.930
H18	1.218	-4.063
H19	-1.218	-4.063
H20	-2.528	-1.930

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		1.5121	1.4230	2.0764	1.3673	2.3594	2.7454	2.4459	2.7650	3.8715	4.1181	3.4291	2.1628	3.3453	3.8284	3.4455	3.2428	4.8455	5.1908	4.2083
C2	1.5121		2.0764	1.4230	2.7650	3.8715	4.1181	3.4291	1.3673	2.3594	2.7454	2.4459	3.2428	4.8455	5.1908	4.2083	2.1628	3.3453	3.8284	3.4455
C3	1.4230	2.0764		1.5121	2.4459	2.7454	2.3594	1.3673	3.4291	4.1181	3.8715	2.7650	3.4455	3.8284	3.3453	2.1628	4.2083	5.1908	4.8455	3.2428
C4	2.0764	1.4230	1.5121		3.4291	4.1181	3.8715	2.7650	2.4459	2.7454	2.3594	1.3673	4.2083	5.1908	4.8455	3.2428	3.4455	3.8284	3.3453	2.1628
C5	1.3673	2.7650	2.4459	3.4291		1.4212	2.4541	2.8904	3.8197	5.0813	5.4610	4.7901	1.0827	2.1650	3.4243	3.9729	3.9900	5.9771	6.5394	5.5255
C6	2.3594	3.8715	2.7454	4.1181	1.4212		1.3849	2.4541	5.0813	6.2307	6.3828	5.4610	2.1845	1.0833	2.1321	3.4312	5.3692	7.1975	7.4280	5.9858
C7	2.7454	4.1181	2.3594	3.8715	2.4541	1.3849		1.4212	5.4610	6.3828	6.2307	5.0813	3.4312	2.1321	1.0833	2.1845	5.9858	7.4280	7.1975	5.3692
C8	2.4459	3.4291	1.3673	2.7650	2.8904	2.4541	1.4212		4.7901	5.4610	5.0813	3.8197	3.9729	3.4243	2.1650	1.0827	5.5255	6.5394	5.9771	3.9900
C9	2.7650	1.3673	3.4291	2.4459	3.8197	5.0813	5.4610	4.7901		1.4212	2.4541	2.8904	3.9900	5.9771	6.5394	5.5255	1.0827	2.1650	3.4243	3.9729
C10	3.8715	2.3594	4.1181	2.7454	5.0813	6.2307	6.3828	5.4610	1.4212		1.3849	2.4541	5.3692	7.1975	7.4280	5.9858	2.1845	1.0833	2.1321	3.4312
C11	4.1181	2.7454	3.8715	2.3594	5.4610	6.3828	6.2307	5.0813	2.4541	1.3849		1.4212	5.9858	7.4280	7.1975	5.3692	3.4312	2.1321	1.0833	2.1845
C12	3.4291	2.4459	2.7650	1.3673	4.7901	5.4610	5.0813	3.8197	2.8904	2.4541	1.4212		5.5255	6.5394	5.9771	3.9900	3.9729	3.4243	2.1650	1.0827
H13	2.1628	3.2428	3.4455	4.2083	1.0827	2.1845	3.4312	3.9729	3.9900	5.3692	5.9858	5.5255		2.5028	4.3098	5.0553	3.8609	6.1349	7.0673	6.3610
H14	3.3453	4.8455	3.8284	5.1908	2.1650	1.0833	2.1321	3.4243	5.9771	7.1975	7.4280	6.5394	2.5028		2.4351	4.3098	6.1349	8.1258	8.4829	7.0673
H15	3.8284	5.1908	3.3453	4.8455	3.4243	2.1321	1.0833	2.1650	6.5394	7.4280	7.1975	5.9771	4.3098	2.4351		2.5028	7.0673	8.4829	8.1258	6.1349
H16	3.4455	4.2083	2.1628	3.2428	3.9729	3.4312	2.1845	1.0827	5.5255	5.9858	5.3692	3.9900	5.0553	4.3098	2.5028		6.3610	7.0673	6.1349	3.8609
H17	3.2428	2.1628	4.2083	3.4455	3.9900	5.3692	5.9858	5.5255	1.0827	2.1845	3.4312	3.9729	3.8609	6.1349	7.0673	6.3610		2.5028	4.3098	5.0553
H18	4.8455	3.3453	5.1908	3.8284	5.9771	7.1975	7.4280	6.5394	2.1650	1.0833	2.1321	3.4243	6.1349	8.1258	8.4829	7.0673	2.5028		2.4351	4.3098
H19	5.1908	3.8284	4.8455	3.3453	6.5394	7.4280	7.1975	5.9771	3.4243	2.1321	1.0833	2.1650	7.0673	8.4829	8.1258	6.1349	4.3098	2.4351		2.5028
H20	4.2083	3.4455	3.2428	2.1628	5.5255	5.9858	5.3692	3.9900	3.9729	3.4312	2.1845	1.0827	6.3610	7.0673	6.1349	3.8609	5.0553	4.3098	2.5028

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	147.548
C1	C3	C4	90.000	C1	C3	C8	122.452
C1	C5	C6	115.567	C1	C5	H13	123.540
C2	C1	C3	90.000	C2	C1	C5	147.548
C2	C4	C3	90.000	C2	C4	C12	122.452
C2	C9	C10	115.567	C2	C9	H17	123.540
C3	C1	C5	122.452	C3	C4	C12	147.548
C3	C8	C7	115.567	C3	C8	H16	123.540
C4	C2	C9	122.452	C4	C3	C8	147.548
C4	C12	C11	115.567	C4	C12	H20	123.540
C5	C6	C7	121.981	C5	C6	H14	119.025
C6	C5	H13	120.893	C6	C7	C8	121.981
C6	C7	H15	118.994	C7	C6	H14	118.994
C7	C8	H16	120.893	C8	C7	H15	119.025
C9	C10	C11	121.981	C9	C10	H18	119.025
C10	C9	H17	120.893	C10	C11	C12	121.981
C10	C11	H19	118.994	C11	C10	H18	118.994
C11	C12	H20	120.893	C12	C11	H19	119.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)