CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-460.848366
Energy at 298.15K	-460.855908
HF Energy	-459.053745
Nuclear repulsion energy	590.718185

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3071	0.00
2	A_g	3236	3057	0.00
3	A_g	1730	1634	0.00
4	A_g	1543	1458	0.00
5	A_g	1435	1356	0.00
6	A_g	1210	1143	0.00
7	A_g	1163	1098	0.00
8	A_g	1021	964	0.00
9	A_g	772	729	0.00
10	A_g	397	375	0.00
11	A_u	940	888	0.00
12	A_u	886	837	0.00
13	A_u	677	640	0.00
14	A_u	565	533	0.00
15	A_u	144	136	0.00
16	B_1g	942	890	0.00
17	B_1g	881	832	0.00
18	B_1g	660	623	0.00
19	B_1g	451	426	0.00
20	B_1u	3251	3070	21.64
21	B_1u	3236	3056	5.30
22	B_1u	1628	1538	0.02
23	B_1u	1458	1377	40.80
24	B_1u	1417	1338	17.11
25	B_1u	1192	1126	5.34
26	B_1u	1043	985	0.23
27	B_1u	1006	950	8.14
28	B_1u	612	578	4.62
29	B_2g	898	848	0.00
30	B_2g	762	719	0.00
31	B_2g	413	390	0.00
32	B_2g	316	298	0.00
33	B_2u	3244	3064	20.68
34	B_2u	3225	3046	0.00
35	B_2u	1630	1540	1.19
36	B_2u	1479	1397	7.41
37	B_2u	1292	1221	2.96
38	B_2u	1156	1092	10.65
39	B_2u	1067	1008	2.41
40	B_2u	722	682	0.20
41	B_2u	210	199	0.74
42	B_3g	3244	3064	0.00
43	B_3g	3225	3046	0.00
44	B_3g	1627	1537	0.00
45	B_3g	1479	1397	0.00
46	B_3g	1298	1226	0.00
47	B_3g	1125	1062	0.00
48	B_3g	985	930	0.00
49	B_3g	596	563	0.00
50	B_3g	558	527	0.00
51	B_3u	898	848	4.63
52	B_3u	753	712	106.77
53	B_3u	362	342	1.92
54	B_3u	100	95	2.31

Unscaled Zero Point Vibrational Energy (zpe) 34703.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 32777.4 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 MP2/6-31G(2df,p)

A	B	C
0.09370	0.02251	0.01815

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

Geometric Data calculated at MP2/6-31G(2df,p)

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	1.448	1.913
C6	0.697	3.111
C7	-0.697	3.111
C8	-1.448	1.913
C9	1.448	-1.913
C10	0.697	-3.111
C11	-0.697	-3.111
C12	-1.448	-1.913
H13	2.531	1.933
H14	1.219	4.061
H15	-1.219	4.061
H16	-2.531	1.933
H17	2.531	-1.933
H18	1.219	-4.061
H19	-1.219	-4.061
H20	-2.531	-1.933

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		1.5050	1.4208	2.0697	1.3747	2.3582	2.7459	2.4501	2.7654	3.8631	4.1113	3.4294	2.1699	3.3471	3.8298	3.4498	3.2445	4.8400	5.1855	4.2094
C2	1.5050		2.0697	1.4208	2.7654	3.8631	4.1113	3.4294	1.3747	2.3582	2.7459	2.4501	3.2445	4.8400	5.1855	4.2094	2.1699	3.3471	3.8298	3.4498
C3	1.4208	2.0697		1.5050	2.4501	2.7459	2.3582	1.3747	3.4294	4.1113	3.8631	2.7654	3.4498	3.8298	3.3471	2.1699	4.2094	5.1855	4.8400	3.2445
C4	2.0697	1.4208	1.5050		3.4294	4.1113	3.8631	2.7654	2.4501	2.7459	2.3582	1.3747	4.2094	5.1855	4.8400	3.2445	3.4498	3.8298	3.3471	2.1699
C5	1.3747	2.7654	2.4501	3.4294		1.4137	2.4559	2.8950	3.8257	5.0793	5.4619	4.7977	1.0838	2.1599	3.4241	3.9787	3.9956	5.9779	6.5418	5.5336
C6	2.3582	3.8631	2.7459	4.1113	1.4137		1.3931	2.4559	5.0793	6.2212	6.3753	5.4619	2.1800	1.0844	2.1384	3.4357	5.3669	7.1903	7.4228	5.9880
C7	2.7459	4.1113	2.3582	3.8631	2.4559	1.3931		1.4137	5.4619	6.3753	6.2212	5.0793	3.4357	2.1384	1.0844	2.1800	5.9880	7.4228	7.1903	5.3669
C8	2.4501	3.4294	1.3747	2.7654	2.8950	2.4559	1.4137		4.7977	5.4619	5.0793	3.8257	3.9787	3.4241	2.1599	1.0838	5.5336	6.5418	5.9779	3.9956
C9	2.7654	1.3747	3.4294	2.4501	3.8257	5.0793	5.4619	4.7977		1.4137	2.4559	2.8950	3.9956	5.9779	6.5418	5.5336	1.0838	2.1599	3.4241	3.9787
C10	3.8631	2.3582	4.1113	2.7459	5.0793	6.2212	6.3753	5.4619	1.4137		1.3931	2.4559	5.3669	7.1903	7.4228	5.9880	2.1800	1.0844	2.1384	3.4357
C11	4.1113	2.7459	3.8631	2.3582	5.4619	6.3753	6.2212	5.0793	2.4559	1.3931		1.4137	5.9880	7.4228	7.1903	5.3669	3.4357	2.1384	1.0844	2.1800
C12	3.4294	2.4501	2.7654	1.3747	4.7977	5.4619	5.0793	3.8257	2.8950	2.4559	1.4137		5.5336	6.5418	5.9779	3.9956	3.9787	3.4241	2.1599	1.0838
H13	2.1699	3.2445	3.4498	4.2094	1.0838	2.1800	3.4357	3.9787	3.9956	5.3669	5.9880	5.5336		2.4996	4.3118	5.0622	3.8661	6.1356	7.0703	6.3696
H14	3.3471	4.8400	3.8298	5.1855	2.1599	1.0844	2.1384	3.4241	5.9779	7.1903	7.4228	6.5418	2.4996		2.4384	4.3118	6.1356	8.1214	8.4795	7.0703
H15	3.8298	5.1855	3.3471	4.8400	3.4241	2.1384	1.0844	2.1599	6.5418	7.4228	7.1903	5.9779	4.3118	2.4384		2.4996	7.0703	8.4795	8.1214	6.1356
H16	3.4498	4.2094	2.1699	3.2445	3.9787	3.4357	2.1800	1.0838	5.5336	5.9880	5.3669	3.9956	5.0622	4.3118	2.4996		6.3696	7.0703	6.1356	3.8661
H17	3.2445	2.1699	4.2094	3.4498	3.9956	5.3669	5.9880	5.5336	1.0838	2.1800	3.4357	3.9787	3.8661	6.1356	7.0703	6.3696		2.4996	4.3118	5.0622
H18	4.8400	3.3471	5.1855	3.8298	5.9779	7.1903	7.4228	6.5418	2.1599	1.0844	2.1384	3.4241	6.1356	8.1214	8.4795	7.0703	2.4996		2.4384	4.3118
H19	5.1855	3.8298	4.8400	3.3471	6.5418	7.4228	7.1903	5.9779	3.4241	2.1384	1.0844	2.1599	7.0703	8.4795	8.1214	6.1356	4.3118	2.4384		2.4996
H20	4.2094	3.4498	3.2445	2.1699	5.5336	5.9880	5.3669	3.9956	3.9787	3.4357	2.1800	1.0838	6.3696	7.0703	6.1356	3.8661	5.0622	4.3118	2.4996

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	147.575
C1	C3	C4	90.000	C1	C3	C8	122.425
C1	C5	C6	115.487	C1	C5	H13	123.491
C2	C1	C3	90.000	C2	C1	C5	147.575
C2	C4	C3	90.000	C2	C4	C12	122.425
C2	C9	C10	115.487	C2	C9	H17	123.491
C3	C1	C5	122.425	C3	C4	C12	147.575
C3	C8	C7	115.487	C3	C8	H16	123.491
C4	C2	C9	122.425	C4	C3	C8	147.575
C4	C12	C11	115.487	C4	C12	H20	123.491
C5	C6	C7	122.088	C5	C6	H14	119.098
C6	C5	H13	121.022	C6	C7	C8	122.088
C6	C7	H15	118.814	C7	C6	H14	118.814
C7	C8	H16	121.022	C8	C7	H15	119.098
C9	C10	C11	122.088	C9	C10	H18	119.098
C10	C9	H17	121.022	C10	C11	C12	122.088
C10	C11	H19	118.814	C11	C10	H18	118.814
C11	C12	H20	121.022	C12	C11	H19	119.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)