CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-460.614662
Energy at 298.15K
HF Energy	-459.038210
Nuclear repulsion energy	589.245450

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3270	3076	0.00
2	A_g	3255	3061	0.00
3	A_g	1732	1629	0.00
4	A_g	1557	1465	0.00
5	A_g	1454	1367	0.00
6	A_g	1219	1146	0.00
7	A_g	1178	1108	0.00
8	A_g	1027	966	0.00
9	A_g	780	734	0.00
10	A_g	400	376	0.00
11	A_u	869	817	0.00
12	A_u	834	784	0.00
13	A_u	424	399	0.00
14	A_u	129	121	0.00
15	A_u	1284i	1207i	0.00
16	B_1g	880	828	0.00
17	B_1g	841	791	0.00
18	B_1g	408	384	0.00
19	B_1g	116i	109i	0.00
20	B_1u	3270	3075	40.96
21	B_1u	3254	3061	7.54
22	B_1u	1647	1549	0.60
23	B_1u	1480	1392	33.06
24	B_1u	1422	1337	20.35
25	B_1u	1204	1132	4.90
26	B_1u	1054	991	0.33
27	B_1u	1009	949	13.78
28	B_1u	622	586	3.87
29	B_2g	844	794	0.00
30	B_2g	720	677	0.00
31	B_2g	301	283	0.00
32	B_2g	135i	127i	0.00
33	B_2u	3263	3069	39.80
34	B_2u	3244	3051	0.00
35	B_2u	1649	1551	0.98
36	B_2u	1498	1409	4.11
37	B_2u	1310	1232	3.47
38	B_2u	1167	1098	12.72
39	B_2u	1082	1018	1.15
40	B_2u	733	689	0.25
41	B_2u	212	200	0.89
42	B_3g	3262	3068	0.00
43	B_3g	3244	3051	0.00
44	B_3g	1648	1550	0.00
45	B_3g	1498	1409	0.00
46	B_3g	1319	1241	0.00
47	B_3g	1134	1066	0.00
48	B_3g	995	936	0.00
49	B_3g	608	572	0.00
50	B_3g	558	525	0.00
51	B_3u	852	801	5.26
52	B_3u	726	683	178.01
53	B_3u	320	301	2.01
54	B_3u	69	65	3.98

Unscaled Zero Point Vibrational Energy (zpe) 32968.8 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 31010.4 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 MP2/6-31+G**

A	B	C
0.09330	0.02239	0.01805

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

Geometric Data calculated at MP2/6-31+G**

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	1.451	1.918
C6	0.699	3.120
C7	-0.699	3.120
C8	-1.451	1.918
C9	1.451	-1.918
C10	0.699	-3.120
C11	-0.699	-3.120
C12	-1.451	-1.918
H13	2.534	1.938
H14	1.221	4.070
H15	-1.221	4.070
H16	-2.534	1.938
H17	2.534	-1.938
H18	1.221	-4.070
H19	-1.221	-4.070
H20	-2.534	-1.938

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		1.5076	1.4223	2.0727	1.3795	2.3663	2.7546	2.4557	2.7725	3.8739	4.1226	3.4372	2.1737	3.3548	3.8377	3.4546	3.2507	4.8503	5.1961	4.2162
C2	1.5076		2.0727	1.4223	2.7725	3.8739	4.1226	3.4372	1.3795	2.3663	2.7546	2.4557	3.2507	4.8503	5.1961	4.2162	2.1737	3.3548	3.8377	3.4546
C3	1.4223	2.0727		1.5076	2.4557	2.7546	2.3663	1.3795	3.4372	4.1226	3.8739	2.7725	3.4546	3.8377	3.3548	2.1737	4.2162	5.1961	4.8503	3.2507
C4	2.0727	1.4223	1.5076		3.4372	4.1226	3.8739	2.7725	2.4557	2.7546	2.3663	1.3795	4.2162	5.1961	4.8503	3.2507	3.4546	3.8377	3.3548	2.1737
C5	1.3795	2.7725	2.4557	3.4372		1.4178	2.4631	2.9020	3.8364	5.0941	5.4778	4.8103	1.0835	2.1636	3.4306	3.9854	4.0050	5.9922	6.5570	5.5452
C6	2.3663	3.8739	2.7546	4.1226	1.4178		1.3979	2.4631	5.0941	6.2402	6.3948	5.4778	2.1834	1.0836	2.1420	3.4428	5.3803	7.2086	7.4417	6.0028
C7	2.7546	4.1226	2.3663	3.8739	2.4631	1.3979		1.4178	5.4778	6.3948	6.2402	5.0941	3.4428	2.1420	1.0836	2.1834	6.0028	7.4417	7.2086	5.3803
C8	2.4557	3.4372	1.3795	2.7725	2.9020	2.4631	1.4178		4.8103	5.4778	5.0941	3.8364	3.9854	3.4306	2.1636	1.0835	5.5452	6.5570	5.9922	4.0050
C9	2.7725	1.3795	3.4372	2.4557	3.8364	5.0941	5.4778	4.8103		1.4178	2.4631	2.9020	4.0050	5.9922	6.5570	5.5452	1.0835	2.1636	3.4306	3.9854
C10	3.8739	2.3663	4.1226	2.7546	5.0941	6.2402	6.3948	5.4778	1.4178		1.3979	2.4631	5.3803	7.2086	7.4417	6.0028	2.1834	1.0836	2.1420	3.4428
C11	4.1226	2.7546	3.8739	2.3663	5.4778	6.3948	6.2402	5.0941	2.4631	1.3979		1.4178	6.0028	7.4417	7.2086	5.3803	3.4428	2.1420	1.0836	2.1834
C12	3.4372	2.4557	2.7725	1.3795	4.8103	5.4778	5.0941	3.8364	2.9020	2.4631	1.4178		5.5452	6.5570	5.9922	4.0050	3.9854	3.4306	2.1636	1.0835
H13	2.1737	3.2507	3.4546	4.2162	1.0835	2.1834	3.4428	3.9854	4.0050	5.3803	6.0028	5.5452		2.5040	4.3185	5.0687	3.8750	6.1490	7.0844	6.3802
H14	3.3548	4.8503	3.8377	5.1961	2.1636	1.0836	2.1420	3.4306	5.9922	7.2086	7.4417	6.5570	2.5040		2.4423	4.3185	6.1490	8.1392	8.4977	7.0844
H15	3.8377	5.1961	3.3548	4.8503	3.4306	2.1420	1.0836	2.1636	6.5570	7.4417	7.2086	5.9922	4.3185	2.4423		2.5040	7.0844	8.4977	8.1392	6.1490
H16	3.4546	4.2162	2.1737	3.2507	3.9854	3.4428	2.1834	1.0835	5.5452	6.0028	5.3803	4.0050	5.0687	4.3185	2.5040		6.3802	7.0844	6.1490	3.8750
H17	3.2507	2.1737	4.2162	3.4546	4.0050	5.3803	6.0028	5.5452	1.0835	2.1834	3.4428	3.9854	3.8750	6.1490	7.0844	6.3802		2.5040	4.3185	5.0687
H18	4.8503	3.3548	5.1961	3.8377	5.9922	7.2086	7.4417	6.5570	2.1636	1.0836	2.1420	3.4306	6.1490	8.1392	8.4977	7.0844	2.5040		2.4423	4.3185
H19	5.1961	3.8377	4.8503	3.3548	6.5570	7.4417	7.2086	5.9922	3.4306	2.1420	1.0836	2.1636	7.0844	8.4977	8.1392	6.1490	4.3185	2.4423		2.5040
H20	4.2162	3.4546	3.2507	2.1737	5.5452	6.0028	5.3803	4.0050	3.9854	3.4428	2.1834	1.0835	6.3802	7.0844	6.1490	3.8750	5.0687	4.3185	2.5040

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	147.569
C1	C3	C4	90.000	C1	C3	C8	122.431
C1	C5	C6	115.534	C1	C5	H13	123.453
C2	C1	C3	90.000	C2	C1	C5	147.569
C2	C4	C3	90.000	C2	C4	C12	122.431
C2	C9	C10	115.534	C2	C9	H17	123.453
C3	C1	C5	122.431	C3	C4	C12	147.569
C3	C8	C7	115.534	C3	C8	H16	123.453
C4	C2	C9	122.431	C4	C3	C8	147.569
C4	C12	C11	115.534	C4	C12	H20	123.453
C5	C6	C7	122.034	C5	C6	H14	119.157
C6	C5	H13	121.013	C6	C7	C8	122.034
C6	C7	H15	118.809	C7	C6	H14	118.809
C7	C8	H16	121.013	C8	C7	H15	119.157
C9	C10	C11	122.034	C9	C10	H18	119.157
C10	C9	H17	121.013	C10	C11	C12	122.034
C10	C11	H19	118.809	C11	C10	H18	118.809
C11	C12	H20	121.013	C12	C11	H19	119.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)