CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-460.695818
Energy at 298.15K	-460.703071
HF Energy	-459.053889
Nuclear repulsion energy	585.803508

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3133	0.00
2	A_g	3216	3117	0.00
3	A_g	1718	1665	0.00
4	A_g	1541	1493	0.00
5	A_g	1412	1368	0.00
6	A_g	1200	1163	0.00
7	A_g	1152	1116	0.00
8	A_g	1009	978	0.00
9	A_g	768	744	0.00
10	A_g	394	382	0.00
11	A_u	927	898	0.00
12	A_u	856	830	0.00
13	A_u	566	548	0.00
14	A_u	427	414	0.00
15	A_u	140	136	0.00
16	B_1g	924	895	0.00
17	B_1g	854	827	0.00
18	B_1g	615	596	0.00
19	B_1g	431	418	0.00
20	B_1u	3232	3132	32.10
21	B_1u	3216	3116	7.57
22	B_1u	1614	1565	0.53
23	B_1u	1439	1395	42.65
24	B_1u	1428	1384	1.28
25	B_1u	1170	1134	5.11
26	B_1u	1026	995	0.10
27	B_1u	997	966	13.36
28	B_1u	609	590	3.90
29	B_2g	898	870	0.00
30	B_2g	741	718	0.00
31	B_2g	394	382	0.00
32	B_2g	303	293	0.00
33	B_2u	3225	3126	31.41
34	B_2u	3204	3106	0.01
35	B_2u	1620	1570	1.05
36	B_2u	1452	1407	3.18
37	B_2u	1270	1231	4.57
38	B_2u	1141	1106	13.24
39	B_2u	1060	1028	0.97
40	B_2u	715	693	0.18
41	B_2u	206	200	0.82
42	B_3g	3225	3125	0.00
43	B_3g	3204	3105	0.00
44	B_3g	1621	1571	0.00
45	B_3g	1452	1407	0.00
46	B_3g	1278	1238	0.00
47	B_3g	1108	1073	0.00
48	B_3g	981	951	0.00
49	B_3g	592	574	0.00
50	B_3g	551	534	0.00
51	B_3u	901	873	5.23
52	B_3u	735	712	145.03
53	B_3u	360	349	3.54
54	B_3u	97	94	3.29

Unscaled Zero Point Vibrational Energy (zpe) 34219.5 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 33165.6 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/aug-cc-pVDZ

A	B	C
0.09211	0.02215	0.01785

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.716	0.757
C2	0.716	-0.757
C3	-0.716	0.757
C4	-0.716	-0.757
C5	1.460	1.929
C6	0.703	3.136
C7	-0.703	3.136
C8	-1.460	1.929
C9	1.460	-1.929
C10	0.703	-3.136
C11	-0.703	-3.136
C12	-1.460	-1.929
H13	2.553	1.948
H14	1.228	4.095
H15	-1.228	4.095
H16	-2.553	1.948
H17	2.553	-1.948
H18	1.228	-4.095
H19	-1.228	-4.095
H20	-2.553	-1.948

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		1.5147	1.4312	2.0839	1.3883	2.3788	2.7698	2.4713	2.7878	3.8936	4.1440	3.4571	2.1894	3.3771	3.8627	3.4786	3.2706	4.8796	5.2275	4.2430
C2	1.5147		2.0839	1.4312	2.7878	3.8936	4.1440	3.4571	1.3883	2.3788	2.7698	2.4713	3.2706	4.8796	5.2275	4.2430	2.1894	3.3771	3.8627	3.4786
C3	1.4312	2.0839		1.5147	2.4713	2.7698	2.3788	1.3883	3.4571	4.1440	3.8936	2.7878	3.4786	3.8627	3.3771	2.1894	4.2430	5.2275	4.8796	3.2706
C4	2.0839	1.4312	1.5147		3.4571	4.1440	3.8936	2.7878	2.4713	2.7698	2.3788	1.3883	4.2430	5.2275	4.8796	3.2706	3.4786	3.8627	3.3771	2.1894
C5	1.3883	2.7878	2.4713	3.4571		1.4248	2.4774	2.9205	3.8582	5.1216	5.5080	4.8390	1.0926	2.1785	3.4527	4.0130	4.0285	6.0288	6.5971	5.5803
C6	2.3788	3.8936	2.7698	4.1440	1.4248		1.4064	2.4774	5.1216	6.2724	6.4281	5.5080	2.1980	1.0935	2.1566	3.4658	5.4106	7.2505	7.4850	6.0378
C7	2.7698	4.1440	2.3788	3.8936	2.4774	1.4064		1.4248	5.5080	6.4281	6.2724	5.1216	3.4658	2.1566	1.0935	2.1980	6.0378	7.4850	7.2505	5.4106
C8	2.4713	3.4571	1.3883	2.7878	2.9205	2.4774	1.4248		4.8390	5.5080	5.1216	3.8582	4.0130	3.4527	2.1785	1.0926	5.5803	6.5971	6.0288	4.0285
C9	2.7878	1.3883	3.4571	2.4713	3.8582	5.1216	5.5080	4.8390		1.4248	2.4774	2.9205	4.0285	6.0288	6.5971	5.5803	1.0926	2.1785	3.4527	4.0130
C10	3.8936	2.3788	4.1440	2.7698	5.1216	6.2724	6.4281	5.5080	1.4248		1.4064	2.4774	5.4106	7.2505	7.4850	6.0378	2.1980	1.0935	2.1566	3.4658
C11	4.1440	2.7698	3.8936	2.3788	5.5080	6.4281	6.2724	5.1216	2.4774	1.4064		1.4248	6.0378	7.4850	7.2505	5.4106	3.4658	2.1566	1.0935	2.1980
C12	3.4571	2.4713	2.7878	1.3883	4.8390	5.5080	5.1216	3.8582	2.9205	2.4774	1.4248		5.5803	6.5971	6.0288	4.0285	4.0130	3.4527	2.1785	1.0926
H13	2.1894	3.2706	3.4786	4.2430	1.0926	2.1980	3.4658	4.0130	4.0285	5.4106	6.0378	5.5803		2.5224	4.3480	5.1054	3.8969	6.1871	7.1290	6.4227
H14	3.3771	4.8796	3.8627	5.2275	2.1785	1.0935	2.1566	3.4527	6.0288	7.2505	7.4850	6.5971	2.5224		2.4567	4.3480	6.1871	8.1905	8.5510	7.1290
H15	3.8627	5.2275	3.3771	4.8796	3.4527	2.1566	1.0935	2.1785	6.5971	7.4850	7.2505	6.0288	4.3480	2.4567		2.5224	7.1290	8.5510	8.1905	6.1871
H16	3.4786	4.2430	2.1894	3.2706	4.0130	3.4658	2.1980	1.0926	5.5803	6.0378	5.4106	4.0285	5.1054	4.3480	2.5224		6.4227	7.1290	6.1871	3.8969
H17	3.2706	2.1894	4.2430	3.4786	4.0285	5.4106	6.0378	5.5803	1.0926	2.1980	3.4658	4.0130	3.8969	6.1871	7.1290	6.4227		2.5224	4.3480	5.1054
H18	4.8796	3.3771	5.2275	3.8627	6.0288	7.2505	7.4850	6.5971	2.1785	1.0935	2.1566	3.4527	6.1871	8.1905	8.5510	7.1290	2.5224		2.4567	4.3480
H19	5.2275	3.8627	4.8796	3.3771	6.5971	7.4850	7.2505	6.0288	3.4527	2.1566	1.0935	2.1785	7.1290	8.5510	8.1905	6.1871	4.3480	2.4567		2.5224
H20	4.2430	3.4786	3.2706	2.1894	5.5803	6.0378	5.4106	4.0285	4.0130	3.4658	2.1980	1.0926	6.4227	7.1290	6.1871	3.8969	5.1054	4.3480	2.5224

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	147.564
C1	C3	C4	90.000	C1	C3	C8	122.436
C1	C5	C6	115.468	C1	C5	H13	123.451
C2	C1	C3	90.000	C2	C1	C5	147.564
C2	C4	C3	90.000	C2	C4	C12	122.436
C2	C9	C10	115.468	C2	C9	H17	123.451
C3	C1	C5	122.436	C3	C4	C12	147.564
C3	C8	C7	115.468	C3	C8	H16	123.451
C4	C2	C9	122.436	C4	C3	C8	147.564
C4	C12	C11	115.468	C4	C12	H20	123.451
C5	C6	C7	122.096	C5	C6	H14	119.200
C6	C5	H13	121.081	C6	C7	C8	122.096
C6	C7	H15	118.704	C7	C6	H14	118.704
C7	C8	H16	121.081	C8	C7	H15	119.200
C9	C10	C11	122.096	C9	C10	H18	119.200
C10	C9	H17	121.081	C10	C11	C12	122.096
C10	C11	H19	118.704	C11	C10	H18	118.704
C11	C12	H20	121.081	C12	C11	H19	119.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)