CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/3-21G

	hartrees
Energy at 0K	-457.605308
Energy at 298.15K
HF Energy	-456.425444
Nuclear repulsion energy	581.803950

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 MP4=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3166	3099
2	A_g	3147	3080
3	A_g	1642	1607
4	A_g	1438	1407
5	A_g	1408	1378
6	A_g	1223	1197
7	A_g	1048	1026
8	A_g	966	946
9	A_g	758	742
10	A_g	379	371
11	A_u	905	886
12	A_u	842	824
13	A_u	562	550
14	A_u	147	144
15	A_u	102i	100i
16	B_1g	906	887
17	B_1g	843	825
18	B_1g	614	601
19	B_1g	429	420
20	B_1u	3165	3098
21	B_1u	3146	3080
22	B_1u	1570	1536
23	B_1u	1429	1399
24	B_1u	1258	1231
25	B_1u	1181	1156
26	B_1u	1005	984
27	B_1u	925	905
28	B_1u	632	619
29	B_2g	858	840
30	B_2g	731	716
31	B_2g	340	333
32	B_2g	234	229
33	B_2u	3157	3090
34	B_2u	3134	3067
35	B_2u	1559	1526
36	B_2u	1470	1439
37	B_2u	1296	1269
38	B_2u	1125	1101
39	B_2u	1062	1039
40	B_2u	719	703
41	B_2u	194	190
42	B_3g	3156	3089
43	B_3g	3133	3067
44	B_3g	1598	1564
45	B_3g	1472	1441
46	B_3g	1337	1309
47	B_3g	1093	1070
48	B_3g	1018	996
49	B_3g	623	610
50	B_3g	545	533
51	B_3u	864	845
52	B_3u	729	713
53	B_3u	358	351
54	B_3u	89	87

Unscaled Zero Point Vibrational Energy (zpe) 33262.6 cm^-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 32557.4 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 MP4=FULL/3-21G

A	B	C
0.09149	0.02172	0.01756

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

Geometric Data calculated at MP4=FULL/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.726	0.776
C2	0.726	-0.776
C3	-0.726	0.776
C4	-0.726	-0.776
C5	1.464	1.944
C6	0.701	3.168
C7	-0.701	3.168
C8	-1.464	1.944
C9	1.464	-1.944
C10	0.701	-3.168
C11	-0.701	-3.168
C12	-1.464	-1.944
H13	2.554	1.968
H14	1.235	4.119
H15	-1.235	4.119
H16	-2.554	1.968
H17	2.554	-1.968
H18	1.235	-4.119
H19	-1.235	-4.119
H20	-2.554	-1.968

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		1.5514	1.4524	2.1252	1.3821	2.3920	2.7855	2.4826	2.8184	3.9433	4.1937	3.4923	2.1827	3.3822	3.8762	3.4905	3.2972	4.9215	5.2732	4.2768
C2	1.5514		2.1252	1.4524	2.8184	3.9433	4.1937	3.4923	1.3821	2.3920	2.7855	2.4826	3.2972	4.9215	5.2732	4.2768	2.1827	3.3822	3.8762	3.4905
C3	1.4524	2.1252		1.5514	2.4826	2.7855	2.3920	1.3821	3.4923	4.1937	3.9433	2.8184	3.4905	3.8762	3.3822	2.1827	4.2768	5.2732	4.9215	3.2972
C4	2.1252	1.4524	1.5514		3.4923	4.1937	3.9433	2.8184	2.4826	2.7855	2.3920	1.3821	4.2768	5.2732	4.9215	3.2972	3.4905	3.8762	3.3822	2.1827
C5	1.3821	2.8184	2.4826	3.4923		1.4414	2.4870	2.9281	3.8888	5.1685	5.5517	4.8679	1.0905	2.1871	3.4660	4.0184	4.0617	6.0682	6.6372	5.6086
C6	2.3920	3.9433	2.7855	4.1937	1.4414		1.4028	2.4870	5.1685	6.3351	6.4886	5.5517	2.2071	1.0910	2.1573	3.4695	5.4599	7.3065	7.5398	6.0808
C7	2.7855	4.1937	2.3920	3.9433	2.4870	1.4028		1.4414	5.5517	6.4886	6.3351	5.1685	3.4695	2.1573	1.0910	2.2071	6.0808	7.5398	7.3065	5.4599
C8	2.4826	3.4923	1.3821	2.8184	2.9281	2.4870	1.4414		4.8679	5.5517	5.1685	3.8888	4.0184	3.4660	2.1871	1.0905	5.6086	6.6372	6.0682	4.0617
C9	2.8184	1.3821	3.4923	2.4826	3.8888	5.1685	5.5517	4.8679		1.4414	2.4870	2.9281	4.0617	6.0682	6.6372	5.6086	1.0905	2.1871	3.4660	4.0184
C10	3.9433	2.3920	4.1937	2.7855	5.1685	6.3351	6.4886	5.5517	1.4414		1.4028	2.4870	5.4599	7.3065	7.5398	6.0808	2.2071	1.0910	2.1573	3.4695
C11	4.1937	2.7855	3.9433	2.3920	5.5517	6.4886	6.3351	5.1685	2.4870	1.4028		1.4414	6.0808	7.5398	7.3065	5.4599	3.4695	2.1573	1.0910	2.2071
C12	3.4923	2.4826	2.8184	1.3821	4.8679	5.5517	5.1685	3.8888	2.9281	2.4870	1.4414		5.6086	6.6372	6.0682	4.0617	4.0184	3.4660	2.1871	1.0905
H13	2.1827	3.2972	3.4905	4.2768	1.0905	2.2071	3.4695	4.0184	4.0617	5.4599	6.0808	5.6086		2.5238	4.3569	5.1085	3.9366	6.2292	7.1705	6.4493
H14	3.3822	4.9215	3.8762	5.2732	2.1871	1.0910	2.1573	3.4660	6.0682	7.3065	7.5398	6.6372	2.5238		2.4690	4.3569	6.2292	8.2389	8.6009	7.1705
H15	3.8762	5.2732	3.3822	4.9215	3.4660	2.1573	1.0910	2.1871	6.6372	7.5398	7.3065	6.0682	4.3569	2.4690		2.5238	7.1705	8.6009	8.2389	6.2292
H16	3.4905	4.2768	2.1827	3.2972	4.0184	3.4695	2.2071	1.0905	5.6086	6.0808	5.4599	4.0617	5.1085	4.3569	2.5238		6.4493	7.1705	6.2292	3.9366
H17	3.2972	2.1827	4.2768	3.4905	4.0617	5.4599	6.0808	5.6086	1.0905	2.2071	3.4695	4.0184	3.9366	6.2292	7.1705	6.4493		2.5238	4.3569	5.1085
H18	4.9215	3.3822	5.2732	3.8762	6.0682	7.3065	7.5398	6.6372	2.1871	1.0910	2.1573	3.4660	6.2292	8.2389	8.6009	7.1705	2.5238		2.4690	4.3569
H19	5.2732	3.8762	4.9215	3.3822	6.6372	7.5398	7.3065	6.0682	3.4660	2.1573	1.0910	2.1871	7.1705	8.6009	8.2389	6.2292	4.3569	2.4690		2.5238
H20	4.2768	3.4905	3.2972	2.1827	5.6086	6.0808	5.4599	4.0617	4.0184	3.4695	2.2071	1.0905	6.4493	7.1705	6.2292	3.9366	5.1085	4.3569	2.5238

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	147.734
C1	C3	C4	90.000	C1	C3	C8	122.266
C1	C5	C6	115.791	C1	C5	H13	123.521
C2	C1	C3	90.000	C2	C1	C5	147.734
C2	C4	C3	90.000	C2	C4	C12	122.266
C2	C9	C10	115.791	C2	C9	H17	123.521
C3	C1	C5	122.266	C3	C4	C12	147.734
C3	C8	C7	115.791	C3	C8	H16	123.521
C4	C2	C9	122.266	C4	C3	C8	147.734
C4	C12	C11	115.791	C4	C12	H20	123.521
C5	C6	C7	121.943	C5	C6	H14	118.808
C6	C5	H13	120.688	C6	C7	C8	121.943
C6	C7	H15	119.249	C7	C6	H14	119.249
C7	C8	H16	120.688	C8	C7	H15	118.808
C9	C10	C11	121.943	C9	C10	H18	118.808
C10	C9	H17	120.688	C10	C11	C12	121.943
C10	C11	H19	119.249	C11	C10	H18	119.249
C11	C12	H20	120.688	C12	C11	H19	118.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)