CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-460.757744
Energy at 298.15K
HF Energy	-459.102405
Nuclear repulsion energy	588.943991

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 CCD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3084	0.00
2	A_g	3213	3069	0.00
3	A_g	1745	1667	0.00
4	A_g	1526	1458	0.00
5	A_g	1449	1384	0.00
6	A_g	1194	1141	0.00
7	A_g	1143	1091	0.00
8	A_g	1017	971	0.00
9	A_g	786	750	0.00
10	A_g	401	383	0.00
11	A_u	909	868	0.00
12	A_u	864	826	0.00
13	A_u	508	485	0.00
14	A_u	143	136	0.00
15	A_u	645i	616i	0.00
16	B_1g	913	872	0.00
17	B_1g	867	828	0.00
18	B_1g	449	429	0.00
19	B_1g	422	403	0.00
20	B_1u	3228	3083	35.17
21	B_1u	3213	3068	19.46
22	B_1u	1672	1597	0.42
23	B_1u	1480	1413	37.04
24	B_1u	1275	1218	27.33
25	B_1u	1174	1121	21.83
26	B_1u	1058	1010	0.06
27	B_1u	984	940	28.75
28	B_1u	627	599	2.99
29	B_2g	882	842	0.00
30	B_2g	746	712	0.00
31	B_2g	349	333	0.00
32	B_2g	308	294	0.00
33	B_2u	3224	3079	44.12
34	B_2u	3199	3055	0.64
35	B_2u	1688	1612	0.93
36	B_2u	1496	1429	7.30
37	B_2u	1308	1249	2.11
38	B_2u	1158	1106	10.09
39	B_2u	1079	1031	0.70
40	B_2u	736	703	0.51
41	B_2u	213	204	0.69
42	B_3g	3223	3078	0.00
43	B_3g	3198	3055	0.00
44	B_3g	1684	1608	0.00
45	B_3g	1498	1431	0.00
46	B_3g	1318	1259	0.00
47	B_3g	1121	1070	0.00
48	B_3g	997	952	0.00
49	B_3g	609	581	0.00
50	B_3g	568	543	0.00
51	B_3u	886	847	5.44
52	B_3u	743	710	136.18
53	B_3u	350	334	2.54
54	B_3u	100	96	3.44

Unscaled Zero Point Vibrational Energy (zpe) 33760.6 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 32244.8 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 CCD/6-311G**

A	B	C
0.09348	0.02233	0.01803

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

Geometric Data calculated at CCD/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.758
C2	0.713	-0.758
C3	-0.713	0.758
C4	-0.713	-0.758
C5	1.449	1.917
C6	0.695	3.125
C7	-0.695	3.125
C8	-1.449	1.917
C9	1.449	-1.917
C10	0.695	-3.125
C11	-0.695	-3.125
C12	-1.449	-1.917
H13	2.535	1.936
H14	1.221	4.076
H15	-1.221	4.076
H16	-2.535	1.936
H17	2.535	-1.936
H18	1.221	-4.076
H19	-1.221	-4.076
H20	-2.535	-1.936

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		1.5159	1.4263	2.0814	1.3728	2.3673	2.7543	2.4533	2.7741	3.8831	4.1305	3.4394	2.1696	3.3566	3.8407	3.4553	3.2522	4.8605	5.2066	4.2200
C2	1.5159		2.0814	1.4263	2.7741	3.8831	4.1305	3.4394	1.3728	2.3673	2.7543	2.4533	3.2522	4.8605	5.2066	4.2200	2.1696	3.3566	3.8407	3.4553
C3	1.4263	2.0814		1.5159	2.4533	2.7543	2.3673	1.3728	3.4394	4.1305	3.8831	2.7741	3.4553	3.8407	3.3566	2.1696	4.2200	5.2066	4.8605	3.2522
C4	2.0814	1.4263	1.5159		3.4394	4.1305	3.8831	2.7741	2.4533	2.7543	2.3673	1.3728	4.2200	5.2066	4.8605	3.2522	3.4553	3.8407	3.3566	2.1696
C5	1.3728	2.7741	2.4533	3.4394		1.4246	2.4613	2.8986	3.8334	5.0980	5.4788	4.8059	1.0860	2.1712	3.4343	3.9844	4.0027	5.9969	6.5608	5.5424
C6	2.3673	3.8831	2.7543	4.1305	1.4246		1.3898	2.4613	5.0980	6.2503	6.4029	5.4788	2.1910	1.0868	2.1392	3.4420	5.3853	7.2203	7.4517	6.0040
C7	2.7543	4.1305	2.3673	3.8831	2.4613	1.3898		1.4246	5.4788	6.4029	6.2503	5.0980	3.4420	2.1392	1.0868	2.1910	6.0040	7.4517	7.2203	5.3853
C8	2.4533	3.4394	1.3728	2.7741	2.8986	2.4613	1.4246		4.8059	5.4788	5.0980	3.8334	3.9844	3.4343	2.1712	1.0860	5.5424	6.5608	5.9969	4.0027
C9	2.7741	1.3728	3.4394	2.4533	3.8334	5.0980	5.4788	4.8059		1.4246	2.4613	2.8986	4.0027	5.9969	6.5608	5.5424	1.0860	2.1712	3.4343	3.9844
C10	3.8831	2.3673	4.1305	2.7543	5.0980	6.2503	6.4029	5.4788	1.4246		1.3898	2.4613	5.3853	7.2203	7.4517	6.0040	2.1910	1.0868	2.1392	3.4420
C11	4.1305	2.7543	3.8831	2.3673	5.4788	6.4029	6.2503	5.0980	2.4613	1.3898		1.4246	6.0040	7.4517	7.2203	5.3853	3.4420	2.1392	1.0868	2.1910
C12	3.4394	2.4533	2.7741	1.3728	4.8059	5.4788	5.0980	3.8334	2.8986	2.4613	1.4246		5.5424	6.5608	5.9969	4.0027	3.9844	3.4343	2.1712	1.0860
H13	2.1696	3.2522	3.4553	4.2200	1.0860	2.1910	3.4420	3.9844	4.0027	5.3853	6.0040	5.5424		2.5110	4.3233	5.0702	3.8719	6.1537	7.0890	6.3796
H14	3.3566	4.8605	3.8407	5.2066	2.1712	1.0868	2.1392	3.4343	5.9969	7.2203	7.4517	6.5608	2.5110		2.4428	4.3233	6.1537	8.1518	8.5099	7.0890
H15	3.8407	5.2066	3.3566	4.8605	3.4343	2.1392	1.0868	2.1712	6.5608	7.4517	7.2203	5.9969	4.3233	2.4428		2.5110	7.0890	8.5099	8.1518	6.1537
H16	3.4553	4.2200	2.1696	3.2522	3.9844	3.4420	2.1910	1.0860	5.5424	6.0040	5.3853	4.0027	5.0702	4.3233	2.5110		6.3796	7.0890	6.1537	3.8719
H17	3.2522	2.1696	4.2200	3.4553	4.0027	5.3853	6.0040	5.5424	1.0860	2.1910	3.4420	3.9844	3.8719	6.1537	7.0890	6.3796		2.5110	4.3233	5.0702
H18	4.8605	3.3566	5.2066	3.8407	5.9969	7.2203	7.4517	6.5608	2.1712	1.0868	2.1392	3.4343	6.1537	8.1518	8.5099	7.0890	2.5110		2.4428	4.3233
H19	5.2066	3.8407	4.8605	3.3566	6.5608	7.4517	7.2203	5.9969	3.4343	2.1392	1.0868	2.1712	7.0890	8.5099	8.1518	6.1537	4.3233	2.4428		2.5110
H20	4.2200	3.4553	3.2522	2.1696	5.5424	6.0040	5.3853	4.0027	3.9844	3.4420	2.1910	1.0860	6.3796	7.0890	6.1537	3.8719	5.0702	4.3233	2.5110

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	115.597	C1	C5	H13	123.445
C2	C1	C3	90.000	C2	C1	C5	147.572
C2	C4	C3	90.000	C2	C4	C12	122.428
C2	C9	C10	115.597	C2	C9	H17	123.445
C3	C1	C5	122.428	C3	C4	C12	147.572
C3	C8	C7	115.597	C3	C8	H16	123.445
C4	C2	C9	122.428	C4	C3	C8	147.572
C4	C12	C11	115.597	C4	C12	H20	123.445
C5	C6	C7	121.975	C5	C6	H14	119.050
C6	C5	H13	120.959	C6	C7	C8	121.975
C6	C7	H15	118.975	C7	C6	H14	118.975
C7	C8	H16	120.959	C8	C7	H15	119.050
C9	C10	C11	121.975	C9	C10	H18	119.050
C10	C9	H17	120.959	C10	C11	C12	121.975
C10	C11	H19	118.975	C11	C10	H18	118.975
C11	C12	H20	120.959	C12	C11	H19	119.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CCD/6-311G**

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: CCD/6-311G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)