CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G

	hartrees
Energy at 0K	-461.242309
Energy at 298.15K
HF Energy	-460.881300
Nuclear repulsion energy	586.630340

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 B2PLYP=FULLultrafine/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3235	0.00
2	A_g	3215	3215	0.00
3	A_g	1726	1726	0.00
4	A_g	1522	1522	0.00
5	A_g	1457	1457	0.00
6	A_g	1236	1236	0.00
7	A_g	1137	1137	0.00
8	A_g	1024	1024	0.00
9	A_g	787	787	0.00
10	A_g	400	400	0.00
11	A_u	956	956	0.00
12	A_u	884	884	0.00
13	A_u	586	586	0.00
14	A_u	434	434	0.00
15	A_u	150	150	0.00
16	B_1g	956	956	0.00
17	B_1g	885	885	0.00
18	B_1g	657	657	0.00
19	B_1g	451	451	0.00
20	B_1u	3233	3233	56.95
21	B_1u	3215	3215	21.13
22	B_1u	1640	1640	0.16
23	B_1u	1479	1479	39.86
24	B_1u	1331	1331	20.25
25	B_1u	1227	1227	6.99
26	B_1u	1056	1056	0.01
27	B_1u	994	994	14.24
28	B_1u	642	642	3.82
29	B_2g	915	915	0.00
30	B_2g	766	766	0.00
31	B_2g	385	385	0.00
32	B_2g	309	309	0.00
33	B_2u	3227	3227	61.09
34	B_2u	3201	3201	0.58
35	B_2u	1642	1642	0.99
36	B_2u	1504	1504	8.62
37	B_2u	1324	1324	0.93
38	B_2u	1172	1172	8.80
39	B_2u	1094	1094	0.81
40	B_2u	744	744	0.35
41	B_2u	212	212	0.81
42	B_3g	3225	3225	0.00
43	B_3g	3201	3201	0.00
44	B_3g	1662	1662	0.00
45	B_3g	1507	1507	0.00
46	B_3g	1350	1350	0.00
47	B_3g	1136	1136	0.00
48	B_3g	1029	1029	0.00
49	B_3g	631	631	0.00
50	B_3g	569	569	0.00
51	B_3u	917	917	6.71
52	B_3u	759	759	143.60
53	B_3u	380	380	2.32
54	B_3u	100	100	2.74

Unscaled Zero Point Vibrational Energy (zpe) 34737.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34737.2 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 B2PLYP=FULLultrafine/6-31G

A	B	C
0.09284	0.02213	0.01787

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

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	1.453	1.927
C6	0.699	3.139
C7	-0.699	3.139
C8	-1.453	1.927
C9	1.453	-1.927
C10	0.699	-3.139
C11	-0.699	-3.139
C12	-1.453	-1.927
H13	2.538	1.950
H14	1.228	4.088
H15	-1.228	4.088
H16	-2.538	1.950
H17	2.538	-1.950
H18	1.228	-4.088
H19	-1.228	-4.088
H20	-2.538	-1.950

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		1.5220	1.4361	2.0926	1.3781	2.3784	2.7684	2.4643	2.7864	3.9003	4.1497	3.4551	2.1740	3.3654	3.8538	3.4663	3.2653	4.8752	5.2244	4.2369
C2	1.5220		2.0926	1.4361	2.7864	3.9003	4.1497	3.4551	1.3781	2.3784	2.7684	2.4643	3.2653	4.8752	5.2244	4.2369	2.1740	3.3654	3.8538	3.4663
C3	1.4361	2.0926		1.5220	2.4643	2.7684	2.3784	1.3781	3.4551	4.1497	3.9003	2.7864	3.4663	3.8538	3.3654	2.1740	4.2369	5.2244	4.8752	3.2653
C4	2.0926	1.4361	1.5220		3.4551	4.1497	3.9003	2.7864	2.4643	2.7684	2.3784	1.3781	4.2369	5.2244	4.8752	3.2653	3.4663	3.8538	3.3654	2.1740
C5	1.3781	2.7864	2.4643	3.4551		1.4280	2.4701	2.9062	3.8534	5.1218	5.5041	4.8264	1.0851	2.1726	3.4432	3.9911	4.0258	6.0185	6.5846	5.5640
C6	2.3784	3.9003	2.7684	4.1497	1.4280		1.3978	2.4701	5.1218	6.2786	6.4323	5.5041	2.1900	1.0857	2.1473	3.4483	5.4115	7.2462	7.4792	6.0315
C7	2.7684	4.1497	2.3784	3.9003	2.4701	1.3978		1.4280	5.5041	6.4323	6.2786	5.1218	3.4483	2.1473	1.0857	2.1900	6.0315	7.4792	7.2462	5.4115
C8	2.4643	3.4551	1.3781	2.7864	2.9062	2.4701	1.4280		4.8264	5.5041	5.1218	3.8534	3.9911	3.4432	2.1726	1.0851	5.5640	6.5846	6.0185	4.0258
C9	2.7864	1.3781	3.4551	2.4643	3.8534	5.1218	5.5041	4.8264		1.4280	2.4701	2.9062	4.0258	6.0185	6.5846	5.5640	1.0851	2.1726	3.4432	3.9911
C10	3.9003	2.3784	4.1497	2.7684	5.1218	6.2786	6.4323	5.5041	1.4280		1.3978	2.4701	5.4115	7.2462	7.4792	6.0315	2.1900	1.0857	2.1473	3.4483
C11	4.1497	2.7684	3.9003	2.3784	5.5041	6.4323	6.2786	5.1218	2.4701	1.3978		1.4280	6.0315	7.4792	7.2462	5.4115	3.4483	2.1473	1.0857	2.1900
C12	3.4551	2.4643	2.7864	1.3781	4.8264	5.5041	5.1218	3.8534	2.9062	2.4701	1.4280		5.5640	6.5846	6.0185	4.0258	3.9911	3.4432	2.1726	1.0851
H13	2.1740	3.2653	3.4663	4.2369	1.0851	2.1900	3.4483	3.9911	4.0258	5.4115	6.0315	5.5640		2.5070	4.3299	5.0758	3.9004	6.1783	7.1157	6.4013
H14	3.3654	4.8752	3.8538	5.2244	2.1726	1.0857	2.1473	3.4432	6.0185	7.2462	7.4792	6.5846	2.5070		2.4553	4.3299	6.1783	8.1751	8.5358	7.1157
H15	3.8538	5.2244	3.3654	4.8752	3.4432	2.1473	1.0857	2.1726	6.5846	7.4792	7.2462	6.0185	4.3299	2.4553		2.5070	7.1157	8.5358	8.1751	6.1783
H16	3.4663	4.2369	2.1740	3.2653	3.9911	3.4483	2.1900	1.0851	5.5640	6.0315	5.4115	4.0258	5.0758	4.3299	2.5070		6.4013	7.1157	6.1783	3.9004
H17	3.2653	2.1740	4.2369	3.4663	4.0258	5.4115	6.0315	5.5640	1.0851	2.1900	3.4483	3.9911	3.9004	6.1783	7.1157	6.4013		2.5070	4.3299	5.0758
H18	4.8752	3.3654	5.2244	3.8538	6.0185	7.2462	7.4792	6.5846	2.1726	1.0857	2.1473	3.4432	6.1783	8.1751	8.5358	7.1157	2.5070		2.4553	4.3299
H19	5.2244	3.8538	4.8752	3.3654	6.5846	7.4792	7.2462	6.0185	3.4432	2.1473	1.0857	2.1726	7.1157	8.5358	8.1751	6.1783	4.3299	2.4553		2.5070
H20	4.2369	3.4663	3.2653	2.1740	5.5640	6.0315	5.4115	4.0258	3.9911	3.4483	2.1900	1.0851	6.4013	7.1157	6.1783	3.9004	5.0758	4.3299	2.5070

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	147.767
C1	C3	C4	90.000	C1	C3	C8	122.233
C1	C5	C6	115.886	C1	C5	H13	123.474
C2	C1	C3	90.000	C2	C1	C5	147.767
C2	C4	C3	90.000	C2	C4	C12	122.233
C2	C9	C10	115.886	C2	C9	H17	123.474
C3	C1	C5	122.233	C3	C4	C12	147.767
C3	C8	C7	115.886	C3	C8	H16	123.474
C4	C2	C9	122.233	C4	C3	C8	147.767
C4	C12	C11	115.886	C4	C12	H20	123.474
C5	C6	C7	121.881	C5	C6	H14	118.974
C6	C5	H13	120.640	C6	C7	C8	121.881
C6	C7	H15	119.145	C7	C6	H14	119.145
C7	C8	H16	120.640	C8	C7	H15	118.974
C9	C10	C11	121.881	C9	C10	H18	118.974
C10	C9	H17	120.640	C10	C11	C12	121.881
C10	C11	H19	119.145	C11	C10	H18	119.145
C11	C12	H20	120.640	C12	C11	H19	118.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G

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: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)