CCCBDB calculation results Page

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

Energy calculated at MP4/6-31G*

	hartrees
Energy at 0K	-460.661548
Energy at 298.15K
HF Energy	-459.008950
Nuclear repulsion energy	587.528377

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 MP4/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3198	3054
2	A_g	3183	3039
3	A_g	1716	1639
4	A_g	1525	1456
5	A_g	1443	1378
6	A_g	1209	1154
7	A_g	1153	1100
8	A_g	1019	973
9	A_g	776	741
10	A_g	397	379
11	A_u	862	823
12	A_u	830	793
13	A_u	506	483
14	A_u	140	133
15	A_u	414i	396i
16	B_1g	867	828
17	B_1g	832	795
18	B_1g	472	451
19	B_1g	432	413
20	B_1u	3198	3053
21	B_1u	3182	3038
22	B_1u	1640	1566
23	B_1u	1469	1403
24	B_1u	1335	1275
25	B_1u	1199	1145
26	B_1u	1047	1000
27	B_1u	994	949
28	B_1u	620	592
29	B_2g	828	791
30	B_2g	726	693
31	B_2g	349	334
32	B_2g	304	291
33	B_2u	3191	3047
34	B_2u	3171	3028
35	B_2u	1643	1569
36	B_2u	1487	1420
37	B_2u	1301	1242
38	B_2u	1158	1106
39	B_2u	1073	1025
40	B_2u	730	697
41	B_2u	210	200
42	B_3g	3191	3046
43	B_3g	3171	3028
44	B_3g	1640	1566
45	B_3g	1489	1422
46	B_3g	1312	1252
47	B_3g	1124	1073
48	B_3g	988	944
49	B_3g	605	578
50	B_3g	557	532
51	B_3u	833	796
52	B_3u	723	691
53	B_3u	343	328
54	B_3u	101	96

Unscaled Zero Point Vibrational Energy (zpe) 33539.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 32023.3 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 MP4/6-31G*

A	B	C
0.09278	0.02227	0.01796

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

Geometric Data calculated at MP4/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.715	0.756
C2	0.715	-0.756
C3	-0.715	0.756
C4	-0.715	-0.756
C5	1.454	1.921
C6	0.699	3.129
C7	-0.699	3.129
C8	-1.454	1.921
C9	1.454	-1.921
C10	0.699	-3.129
C11	-0.699	-3.129
C12	-1.454	-1.921
H13	2.545	1.943
H14	1.227	4.084
H15	-1.227	4.084
H16	-2.545	1.943
H17	2.545	-1.943
H18	1.227	-4.084
H19	-1.227	-4.084
H20	-2.545	-1.943

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		1.5123	1.4299	2.0813	1.3799	2.3729	2.7621	2.4624	2.7777	3.8853	4.1344	3.4459	2.1816	3.3668	3.8530	3.4696	3.2615	4.8670	5.2152	4.2327
C2	1.5123		2.0813	1.4299	2.7777	3.8853	4.1344	3.4459	1.3799	2.3729	2.7621	2.4624	3.2615	4.8670	5.2152	4.2327	2.1816	3.3668	3.8530	3.4696
C3	1.4299	2.0813		1.5123	2.4624	2.7621	2.3729	1.3799	3.4459	4.1344	3.8853	2.7777	3.4696	3.8530	3.3668	2.1816	4.2327	5.2152	4.8670	3.2615
C4	2.0813	1.4299	1.5123		3.4459	4.1344	3.8853	2.7777	2.4624	2.7621	2.3729	1.3799	4.2327	5.2152	4.8670	3.2615	3.4696	3.8530	3.3668	2.1816
C5	1.3799	2.7777	2.4624	3.4459		1.4246	2.4687	2.9087	3.8426	5.1065	5.4902	4.8193	1.0911	2.1744	3.4450	3.9996	4.0156	6.0093	6.5767	5.5616
C6	2.3729	3.8853	2.7621	4.1344	1.4246		1.3976	2.4687	5.1065	6.2581	6.4123	5.4902	2.1943	1.0913	2.1498	3.4539	5.3980	7.2322	7.4656	6.0211
C7	2.7621	4.1344	2.3729	3.8853	2.4687	1.3976		1.4246	5.4902	6.4123	6.2581	5.1065	3.4539	2.1498	1.0913	2.1943	6.0211	7.4656	7.2322	5.3980
C8	2.4624	3.4459	1.3799	2.7777	2.9087	2.4687	1.4246		4.8193	5.4902	5.1065	3.8426	3.9996	3.4450	2.1744	1.0911	5.5616	6.5767	6.0093	4.0156
C9	2.7777	1.3799	3.4459	2.4624	3.8426	5.1065	5.4902	4.8193		1.4246	2.4687	2.9087	4.0156	6.0093	6.5767	5.5616	1.0911	2.1744	3.4450	3.9996
C10	3.8853	2.3729	4.1344	2.7621	5.1065	6.2581	6.4123	5.4902	1.4246		1.3976	2.4687	5.3980	7.2322	7.4656	6.0211	2.1943	1.0913	2.1498	3.4539
C11	4.1344	2.7621	3.8853	2.3729	5.4902	6.4123	6.2581	5.1065	2.4687	1.3976		1.4246	6.0211	7.4656	7.2322	5.3980	3.4539	2.1498	1.0913	2.1943
C12	3.4459	2.4624	2.7777	1.3799	4.8193	5.4902	5.1065	3.8426	2.9087	2.4687	1.4246		5.5616	6.5767	6.0093	4.0156	3.9996	3.4450	2.1744	1.0911
H13	2.1816	3.2615	3.4696	4.2327	1.0911	2.1943	3.4539	3.9996	4.0156	5.3980	6.0211	5.5616		2.5136	4.3375	5.0904	3.8867	6.1695	7.1105	6.4046
H14	3.3668	4.8670	3.8530	5.2152	2.1744	1.0913	2.1498	3.4450	6.0093	7.2322	7.4656	6.5767	2.5136		2.4548	4.3375	6.1695	8.1676	8.5285	7.1105
H15	3.8530	5.2152	3.3668	4.8670	3.4450	2.1498	1.0913	2.1744	6.5767	7.4656	7.2322	6.0093	4.3375	2.4548		2.5136	7.1105	8.5285	8.1676	6.1695
H16	3.4696	4.2327	2.1816	3.2615	3.9996	3.4539	2.1943	1.0911	5.5616	6.0211	5.3980	4.0156	5.0904	4.3375	2.5136		6.4046	7.1105	6.1695	3.8867
H17	3.2615	2.1816	4.2327	3.4696	4.0156	5.3980	6.0211	5.5616	1.0911	2.1943	3.4539	3.9996	3.8867	6.1695	7.1105	6.4046		2.5136	4.3375	5.0904
H18	4.8670	3.3668	5.2152	3.8530	6.0093	7.2322	7.4656	6.5767	2.1744	1.0913	2.1498	3.4450	6.1695	8.1676	8.5285	7.1105	2.5136		2.4548	4.3375
H19	5.2152	3.8530	4.8670	3.3668	6.5767	7.4656	7.2322	6.0093	3.4450	2.1498	1.0913	2.1744	7.1105	8.5285	8.1676	6.1695	4.3375	2.4548		2.5136
H20	4.2327	3.4696	3.2615	2.1816	5.5616	6.0211	5.3980	4.0156	3.9996	3.4539	2.1943	1.0911	6.4046	7.1105	6.1695	3.8867	5.0904	4.3375	2.5136

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	147.600
C1	C3	C4	90.000	C1	C3	C8	122.400
C1	C5	C6	115.572	C1	C5	H13	123.559
C2	C1	C3	90.000	C2	C1	C5	147.600
C2	C4	C3	90.000	C2	C4	C12	122.400
C2	C9	C10	115.572	C2	C9	H17	123.559
C3	C1	C5	122.400	C3	C4	C12	147.600
C3	C8	C7	115.572	C3	C8	H16	123.559
C4	C2	C9	122.400	C4	C3	C8	147.600
C4	C12	C11	115.572	C4	C12	H20	123.559
C5	C6	C7	122.028	C5	C6	H14	119.000
C6	C5	H13	120.868	C6	C7	C8	122.028
C6	C7	H15	118.972	C7	C6	H14	118.972
C7	C8	H16	120.868	C8	C7	H15	119.000
C9	C10	C11	122.028	C9	C10	H18	119.000
C10	C9	H17	120.868	C10	C11	C12	122.028
C10	C11	H19	118.972	C11	C10	H18	118.972
C11	C12	H20	120.868	C12	C11	H19	119.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)