CCCBDB calculation results Page

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

Energy calculated at G3

	hartrees
Energy at 0K	-461.682036
Energy at 298.15K	-461.672736
HF Energy	-459.014585
Nuclear repulsion energy	594.095581

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3390	3194	0.00
2	A_g	3372	3177	0.00
3	A_g	1854	1747	0.00
4	A_g	1613	1520	0.00
5	A_g	1554	1464	0.00
6	A_g	1282	1208	0.00
7	A_g	1202	1132	0.00
8	A_g	1067	1006	0.00
9	A_g	839	790	0.00
10	A_g	428	403	0.00
11	A_u	1106	1042	0.00
12	A_u	1011	953	0.00
13	A_u	889	838	0.00
14	A_u	640	603	0.00
15	A_u	163	154	0.00
16	B_1g	1106	1042	0.00
17	B_1g	996	938	0.00
18	B_1g	782	737	0.00
19	B_1g	508	478	0.00
20	B_1u	3389	3193	64.34
21	B_1u	3371	3176	29.48
22	B_1u	1802	1698	0.25
23	B_1u	1599	1507	59.93
24	B_1u	1340	1263	14.76
25	B_1u	1220	1149	38.96
26	B_1u	1138	1072	0.78
27	B_1u	1009	951	59.74
28	B_1u	674	635	3.98
29	B_2g	1052	991	0.00
30	B_2g	850	801	0.00
31	B_2g	470	442	0.00
32	B_2g	356	335	0.00
33	B_2u	3384	3188	69.38
34	B_2u	3357	3163	1.48
35	B_2u	1811	1706	1.09
36	B_2u	1610	1517	11.59
37	B_2u	1411	1329	0.88
38	B_2u	1236	1164	9.51
39	B_2u	1154	1088	0.63
40	B_2u	792	746	0.80
41	B_2u	231	218	0.69
42	B_3g	3383	3187	0.00
43	B_3g	3356	3162	0.00
44	B_3g	1812	1707	0.00
45	B_3g	1614	1521	0.00
46	B_3g	1433	1350	0.00
47	B_3g	1190	1122	0.00
48	B_3g	1081	1018	0.00
49	B_3g	658	620	0.00
50	B_3g	616	580	0.00
51	B_3u	1043	983	8.79
52	B_3u	836	788	141.15
53	B_3u	417	393	2.40
54	B_3u	117	110	2.71

Unscaled Zero Point Vibrational Energy (zpe) 37305.5 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35149.2 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=FULL/6-31G*

A	B	C
0.09368	0.02248	0.01813

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.752
C2	0.710	-0.752
C3	-0.710	0.752
C4	-0.710	-0.752
C5	1.447	1.914
C6	0.697	3.113
C7	-0.697	3.113
C8	-1.447	1.914
C9	1.447	-1.914
C10	0.697	-3.113
C11	-0.697	-3.113
C12	-1.447	-1.914
H13	2.534	1.934
H14	1.222	4.065
H15	-1.222	4.065
H16	-2.534	1.934
H17	2.534	-1.934
H18	1.222	-4.065
H19	-1.222	-4.065
H20	-2.534	-1.934

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		1.5049	1.4196	2.0688	1.3758	2.3605	2.7479	2.4499	2.7665	3.8654	4.1134	3.4297	2.1739	3.3521	3.8349	3.4528	3.2477	4.8448	5.1905	4.2123
C2	1.5049		2.0688	1.4196	2.7665	3.8654	4.1134	3.4297	1.3758	2.3605	2.7479	2.4499	3.2477	4.8448	5.1905	4.2123	2.1739	3.3521	3.8349	3.4528
C3	1.4196	2.0688		1.5049	2.4499	2.7479	2.3605	1.3758	3.4297	4.1134	3.8654	2.7665	3.4528	3.8349	3.3521	2.1739	4.2123	5.1905	4.8448	3.2477
C4	2.0688	1.4196	1.5049		3.4297	4.1134	3.8654	2.7665	2.4499	2.7479	2.3605	1.3758	4.2123	5.1905	4.8448	3.2477	3.4528	3.8349	3.3521	2.1739
C5	1.3758	2.7665	2.4499	3.4297		1.4144	2.4567	2.8945	3.8279	5.0825	5.4651	4.7990	1.0874	2.1630	3.4283	3.9818	3.9987	5.9833	6.5479	5.5373
C6	2.3605	3.8654	2.7479	4.1134	1.4144		1.3940	2.4567	5.0825	6.2258	6.3800	5.4651	2.1831	1.0874	2.1424	3.4397	5.3712	7.1973	7.4302	5.9929
C7	2.7479	4.1134	2.3605	3.8654	2.4567	1.3940		1.4144	5.4651	6.3800	6.2258	5.0825	3.4397	2.1424	1.0874	2.1831	5.9929	7.4302	7.1973	5.3712
C8	2.4499	3.4297	1.3758	2.7665	2.8945	2.4567	1.4144		4.7990	5.4651	5.0825	3.8279	3.9818	3.4283	2.1630	1.0874	5.5373	6.5479	5.9833	3.9987
C9	2.7665	1.3758	3.4297	2.4499	3.8279	5.0825	5.4651	4.7990		1.4144	2.4567	2.8945	3.9987	5.9833	6.5479	5.5373	1.0874	2.1630	3.4283	3.9818
C10	3.8654	2.3605	4.1134	2.7479	5.0825	6.2258	6.3800	5.4651	1.4144		1.3940	2.4567	5.3712	7.1973	7.4302	5.9929	2.1831	1.0874	2.1424	3.4397
C11	4.1134	2.7479	3.8654	2.3605	5.4651	6.3800	6.2258	5.0825	2.4567	1.3940		1.4144	5.9929	7.4302	7.1973	5.3712	3.4397	2.1424	1.0874	2.1831
C12	3.4297	2.4499	2.7665	1.3758	4.7990	5.4651	5.0825	3.8279	2.8945	2.4567	1.4144		5.5373	6.5479	5.9833	3.9987	3.9818	3.4283	2.1630	1.0874
H13	2.1739	3.2477	3.4528	4.2123	1.0874	2.1831	3.4397	3.9818	3.9987	5.3712	5.9929	5.5373		2.5027	4.3189	5.0689	3.8683	6.1412	7.0784	6.3764
H14	3.3521	4.8448	3.8349	5.1905	2.1630	1.0874	2.1424	3.4283	5.9833	7.1973	7.4302	6.5479	2.5027		2.4442	4.3189	6.1412	8.1303	8.4898	7.0784
H15	3.8349	5.1905	3.3521	4.8448	3.4283	2.1424	1.0874	2.1630	6.5479	7.4302	7.1973	5.9833	4.3189	2.4442		2.5027	7.0784	8.4898	8.1303	6.1412
H16	3.4528	4.2123	2.1739	3.2477	3.9818	3.4397	2.1831	1.0874	5.5373	5.9929	5.3712	3.9987	5.0689	4.3189	2.5027		6.3764	7.0784	6.1412	3.8683
H17	3.2477	2.1739	4.2123	3.4528	3.9987	5.3712	5.9929	5.5373	1.0874	2.1831	3.4397	3.9818	3.8683	6.1412	7.0784	6.3764		2.5027	4.3189	5.0689
H18	4.8448	3.3521	5.1905	3.8349	5.9833	7.1973	7.4302	6.5479	2.1630	1.0874	2.1424	3.4283	6.1412	8.1303	8.4898	7.0784	2.5027		2.4442	4.3189
H19	5.1905	3.8349	4.8448	3.3521	6.5479	7.4302	7.1973	5.9833	3.4283	2.1424	1.0874	2.1630	7.0784	8.4898	8.1303	6.1412	4.3189	2.4442		2.5027
H20	4.2123	3.4528	3.2477	2.1739	5.5373	5.9929	5.3712	3.9987	3.9818	3.4397	2.1831	1.0874	6.3764	7.0784	6.1412	3.8683	5.0689	4.3189	2.5027

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	147.789
C1	C3	C4	90.000	C1	C3	C8	122.211
C1	C5	C6	116.077	C1	C5	H13	123.535
C2	C1	C3	90.000	C2	C1	C5	147.789
C2	C4	C3	90.000	C2	C4	C12	122.211
C2	C9	C10	116.077	C2	C9	H17	123.535
C3	C1	C5	122.211	C3	C4	C12	147.789
C3	C8	C7	116.077	C3	C8	H16	123.535
C4	C2	C9	122.211	C4	C3	C8	147.789
C4	C12	C11	116.077	C4	C12	H20	123.535
C5	C6	C7	121.712	C5	C6	H14	118.848
C6	C5	H13	120.389	C6	C7	C8	121.712
C6	C7	H15	119.440	C7	C6	H14	119.440
C7	C8	H16	120.389	C8	C7	H15	118.848
C9	C10	C11	121.712	C9	C10	H18	118.848
C10	C9	H17	120.389	C10	C11	C12	121.712
C10	C11	H19	119.440	C11	C10	H18	119.440
C11	C12	H20	120.389	C12	C11	H19	118.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)