CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-460.898008
Energy at 298.15K
HF Energy	-459.086795
Nuclear repulsion energy	589.189447

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3058	0.00
2	A_g	3213	3043	0.00
3	A_g	1730	1638	0.00
4	A_g	1549	1467	0.00
5	A_g	1441	1365	0.00
6	A_g	1211	1147	0.00
7	A_g	1171	1109	0.00
8	A_g	1022	968	0.00
9	A_g	777	736	0.00
10	A_g	399	378	0.00
11	A_u	833	789	0.00
12	A_u	821	777	0.00
13	A_u	468	443	0.00
14	A_u	138	130	0.00
15	A_u	823i	780i	0.00
16	B_1g	848	803	0.00
17	B_1g	824	780	0.00
18	B_1g	430	407	0.00
19	B_1g	301	285	0.00
20	B_1u	3228	3057	43.10
21	B_1u	3212	3042	7.84
22	B_1u	1636	1549	0.02
23	B_1u	1465	1388	44.46
24	B_1u	1413	1339	18.73
25	B_1u	1197	1134	5.50
26	B_1u	1045	990	0.93
27	B_1u	1006	953	10.07
28	B_1u	621	588	4.66
29	B_2g	812	769	0.00
30	B_2g	713	675	0.00
31	B_2g	333	315	0.00
32	B_2g	287	272	0.00
33	B_2u	3221	3051	41.64
34	B_2u	3202	3032	0.00
35	B_2u	1640	1553	1.34
36	B_2u	1488	1409	8.35
37	B_2u	1299	1230	4.40
38	B_2u	1160	1098	12.03
39	B_2u	1075	1018	1.49
40	B_2u	730	691	0.29
41	B_2u	211	200	0.96
42	B_3g	3220	3050	0.00
43	B_3g	3202	3032	0.00
44	B_3g	1634	1548	0.00
45	B_3g	1487	1408	0.00
46	B_3g	1306	1237	0.00
47	B_3g	1127	1067	0.00
48	B_3g	991	939	0.00
49	B_3g	603	571	0.00
50	B_3g	556	526	0.00
51	B_3u	820	776	3.18
52	B_3u	719	681	167.40
53	B_3u	338	320	2.35
54	B_3u	94	89	3.99

Unscaled Zero Point Vibrational Energy (zpe) 33332.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 31569.6 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/6-311G*

A	B	C
0.09337	0.02237	0.01805

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.754
C2	0.711	-0.754
C3	-0.711	0.754
C4	-0.711	-0.754
C5	1.450	1.919
C6	0.698	3.120
C7	-0.698	3.120
C8	-1.450	1.919
C9	1.450	-1.919
C10	0.698	-3.120
C11	-0.698	-3.120
C12	-1.450	-1.919
H13	2.536	1.940
H14	1.223	4.073
H15	-1.223	4.073
H16	-2.536	1.940
H17	2.536	-1.940
H18	1.223	-4.073
H19	-1.223	-4.073
H20	-2.536	-1.940

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		1.5084	1.4223	2.0732	1.3793	2.3662	2.7542	2.4549	2.7734	3.8746	4.1230	3.4374	2.1764	3.3575	3.8407	3.4572	3.2539	4.8537	5.1997	4.2194
C2	1.5084		2.0732	1.4223	2.7734	3.8746	4.1230	3.4374	1.3793	2.3662	2.7542	2.4549	3.2539	4.8537	5.1997	4.2194	2.1764	3.3575	3.8407	3.4572
C3	1.4223	2.0732		1.5084	2.4549	2.7542	2.3662	1.3793	3.4374	4.1230	3.8746	2.7734	3.4572	3.8407	3.3575	2.1764	4.2194	5.1997	4.8537	3.2539
C4	2.0732	1.4223	1.5084		3.4374	4.1230	3.8746	2.7734	2.4549	2.7542	2.3662	1.3793	4.2194	5.1997	4.8537	3.2539	3.4572	3.8407	3.3575	2.1764
C5	1.3793	2.7734	2.4549	3.4374		1.4169	2.4613	2.8996	3.8381	5.0951	5.4782	4.8103	1.0868	2.1654	3.4322	3.9863	4.0087	5.9959	6.5606	5.5479
C6	2.3662	3.8746	2.7542	4.1230	1.4169		1.3968	2.4613	5.0951	6.2407	6.3951	5.4782	2.1846	1.0870	2.1441	3.4436	5.3834	7.2119	7.4450	6.0055
C7	2.7542	4.1230	2.3662	3.8746	2.4613	1.3968		1.4169	5.4782	6.3951	6.2407	5.0951	3.4436	2.1441	1.0870	2.1846	6.0055	7.4450	7.2119	5.3834
C8	2.4549	3.4374	1.3793	2.7734	2.8996	2.4613	1.4169		4.8103	5.4782	5.0951	3.8381	3.9863	3.4322	2.1654	1.0868	5.5479	6.5606	5.9959	4.0087
C9	2.7734	1.3793	3.4374	2.4549	3.8381	5.0951	5.4782	4.8103		1.4169	2.4613	2.8996	4.0087	5.9959	6.5606	5.5479	1.0868	2.1654	3.4322	3.9863
C10	3.8746	2.3662	4.1230	2.7542	5.0951	6.2407	6.3951	5.4782	1.4169		1.3968	2.4613	5.3834	7.2119	7.4450	6.0055	2.1846	1.0870	2.1441	3.4436
C11	4.1230	2.7542	3.8746	2.3662	5.4782	6.3951	6.2407	5.0951	2.4613	1.3968		1.4169	6.0055	7.4450	7.2119	5.3834	3.4436	2.1441	1.0870	2.1846
C12	3.4374	2.4549	2.7734	1.3793	4.8103	5.4782	5.0951	3.8381	2.8996	2.4613	1.4169		5.5479	6.5606	5.9959	4.0087	3.9863	3.4322	2.1654	1.0868
H13	2.1764	3.2539	3.4572	4.2194	1.0868	2.1846	3.4436	3.9863	4.0087	5.3834	6.0055	5.5479		2.5050	4.3221	5.0728	3.8791	6.1539	7.0906	6.3860
H14	3.3575	4.8537	3.8407	5.1997	2.1654	1.0870	2.1441	3.4322	5.9959	7.2119	7.4450	6.5606	2.5050		2.4455	4.3221	6.1539	8.1450	8.5042	7.0906
H15	3.8407	5.1997	3.3575	4.8537	3.4322	2.1441	1.0870	2.1654	6.5606	7.4450	7.2119	5.9959	4.3221	2.4455		2.5050	7.0906	8.5042	8.1450	6.1539
H16	3.4572	4.2194	2.1764	3.2539	3.9863	3.4436	2.1846	1.0868	5.5479	6.0055	5.3834	4.0087	5.0728	4.3221	2.5050		6.3860	7.0906	6.1539	3.8791
H17	3.2539	2.1764	4.2194	3.4572	4.0087	5.3834	6.0055	5.5479	1.0868	2.1846	3.4436	3.9863	3.8791	6.1539	7.0906	6.3860		2.5050	4.3221	5.0728
H18	4.8537	3.3575	5.1997	3.8407	5.9959	7.2119	7.4450	6.5606	2.1654	1.0870	2.1441	3.4322	6.1539	8.1450	8.5042	7.0906	2.5050		2.4455	4.3221
H19	5.1997	3.8407	4.8537	3.3575	6.5606	7.4450	7.2119	5.9959	3.4322	2.1441	1.0870	2.1654	7.0906	8.5042	8.1450	6.1539	4.3221	2.4455		2.5050
H20	4.2194	3.4572	3.2539	2.1764	5.5479	6.0055	5.3834	4.0087	3.9863	3.4436	2.1846	1.0868	6.3860	7.0906	6.1539	3.8791	5.0728	4.3221	2.5050

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	147.622
C1	C3	C4	90.000	C1	C3	C8	122.378
C1	C5	C6	115.596	C1	C5	H13	123.459
C2	C1	C3	90.000	C2	C1	C5	147.622
C2	C4	C3	90.000	C2	C4	C12	122.378
C2	C9	C10	115.596	C2	C9	H17	123.459
C3	C1	C5	122.378	C3	C4	C12	147.622
C3	C8	C7	115.596	C3	C8	H16	123.459
C4	C2	C9	122.378	C4	C3	C8	147.622
C4	C12	C11	115.596	C4	C12	H20	123.459
C5	C6	C7	122.026	C5	C6	H14	119.132
C6	C5	H13	120.945	C6	C7	C8	122.026
C6	C7	H15	118.842	C7	C6	H14	118.842
C7	C8	H16	120.945	C8	C7	H15	119.132
C9	C10	C11	122.026	C9	C10	H18	119.132
C10	C9	H17	120.945	C10	C11	C12	122.026
C10	C11	H19	118.842	C11	C10	H18	118.842
C11	C12	H20	120.945	C12	C11	H19	119.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)