CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-460.248532
Energy at 298.15K	-460.256443
HF Energy	-459.090679
Nuclear repulsion energy	594.143126

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3342	3105	0.00
2	A_g	3325	3089	0.00
3	A_g	1823	1694	0.00
4	A_g	1593	1480	0.00
5	A_g	1516	1408	0.00
6	A_g	1250	1161	0.00
7	A_g	1191	1106	0.00
8	A_g	1058	983	0.00
9	A_g	822	763	0.00
10	A_g	420	390	0.00
11	A_u	999	928	0.00
12	A_u	928	862	0.00
13	A_u	594	552	0.00
14	A_u	490	456	0.00
15	A_u	154	143	0.00
16	B_1g	998	927	0.00
17	B_1g	931	865	0.00
18	B_1g	671	623	0.00
19	B_1g	483	449	0.00
20	B_1u	3341	3104	49.00
21	B_1u	3324	3089	19.20
22	B_1u	1757	1633	0.13
23	B_1u	1553	1443	55.43
24	B_1u	1323	1229	23.82
25	B_1u	1211	1125	31.86
26	B_1u	1108	1029	0.02
27	B_1u	1017	945	45.01
28	B_1u	657	611	4.09
29	B_2g	966	898	0.00
30	B_2g	805	748	0.00
31	B_2g	428	398	0.00
32	B_2g	337	313	0.00
33	B_2u	3335	3099	54.54
34	B_2u	3311	3076	0.54
35	B_2u	1773	1647	1.23
36	B_2u	1568	1457	11.13
37	B_2u	1371	1274	2.70
38	B_2u	1210	1124	11.03
39	B_2u	1127	1047	0.54
40	B_2u	773	718	0.71
41	B_2u	225	209	0.80
42	B_3g	3334	3098	0.00
43	B_3g	3310	3075	0.00
44	B_3g	1766	1641	0.00
45	B_3g	1571	1459	0.00
46	B_3g	1386	1287	0.00
47	B_3g	1169	1086	0.00
48	B_3g	1046	972	0.00
49	B_3g	639	594	0.00
50	B_3g	596	553	0.00
51	B_3u	966	897	7.25
52	B_3u	796	740	170.15
53	B_3u	393	365	3.61
54	B_3u	111	104	4.08

Unscaled Zero Point Vibrational Energy (zpe) 36094.8 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 33535.7 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 CID/6-311G*

A	B	C
0.09532	0.02271	0.01834

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

Geometric Data calculated at CID/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.706	0.752
C2	0.706	-0.752
C3	-0.706	0.752
C4	-0.706	-0.752
C5	1.435	1.900
C6	0.688	3.100
C7	-0.688	3.100
C8	-1.435	1.900
C9	1.435	-1.900
C10	0.688	-3.100
C11	-0.688	-3.100
C12	-1.435	-1.900
H13	2.512	1.920
H14	1.211	4.042
H15	-1.211	4.042
H16	-2.512	1.920
H17	2.512	-1.920
H18	1.211	-4.042
H19	-1.211	-4.042
H20	-2.512	-1.920

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		1.5043	1.4128	2.0638	1.3594	2.3479	2.7306	2.4296	2.7502	3.8522	4.0967	3.4086	2.1503	3.3282	3.8077	3.4236	3.2251	4.8205	5.1632	4.1831
C2	1.5043		2.0638	1.4128	2.7502	3.8522	4.0967	3.4086	1.3594	2.3479	2.7306	2.4296	3.2251	4.8205	5.1632	4.1831	2.1503	3.3282	3.8077	3.4236
C3	1.4128	2.0638		1.5043	2.4296	2.7306	2.3479	1.3594	3.4086	4.0967	3.8522	2.7502	3.4236	3.8077	3.3282	2.1503	4.1831	5.1632	4.8205	3.2251
C4	2.0638	1.4128	1.5043		3.4086	4.0967	3.8522	2.7502	2.4296	2.7306	2.3479	1.3594	4.1831	5.1632	4.8205	3.2251	3.4236	3.8077	3.3282	2.1503
C5	1.3594	2.7502	2.4296	3.4086		1.4139	2.4387	2.8702	3.7995	5.0553	5.4318	4.7617	1.0768	2.1538	3.4045	3.9469	3.9689	5.9458	6.5042	5.4927
C6	2.3479	3.8522	2.7306	4.0967	1.4139		1.3756	2.4387	5.0553	6.2000	6.3508	5.4318	2.1722	1.0774	2.1196	3.4101	5.3413	7.1610	7.3900	5.9532
C7	2.7306	4.0967	2.3479	3.8522	2.4387	1.3756		1.4139	5.4318	6.3508	6.2000	5.0553	3.4101	2.1196	1.0774	2.1722	5.9532	7.3900	7.1610	5.3413
C8	2.4296	3.4086	1.3594	2.7502	2.8702	2.4387	1.4139		4.7617	5.4318	5.0553	3.7995	3.9469	3.4045	2.1538	1.0768	5.4927	6.5042	5.9458	3.9689
C9	2.7502	1.3594	3.4086	2.4296	3.7995	5.0553	5.4318	4.7617		1.4139	2.4387	2.8702	3.9689	5.9458	6.5042	5.4927	1.0768	2.1538	3.4045	3.9469
C10	3.8522	2.3479	4.0967	2.7306	5.0553	6.2000	6.3508	5.4318	1.4139		1.3756	2.4387	5.3413	7.1610	7.3900	5.9532	2.1722	1.0774	2.1196	3.4101
C11	4.0967	2.7306	3.8522	2.3479	5.4318	6.3508	6.2000	5.0553	2.4387	1.3756		1.4139	5.9532	7.3900	7.1610	5.3413	3.4101	2.1196	1.0774	2.1722
C12	3.4086	2.4296	2.7502	1.3594	4.7617	5.4318	5.0553	3.7995	2.8702	2.4387	1.4139		5.4927	6.5042	5.9458	3.9689	3.9469	3.4045	2.1538	1.0768
H13	2.1503	3.2251	3.4236	4.1831	1.0768	2.1722	3.4101	3.9469	3.9689	5.3413	5.9532	5.4927		2.4886	4.2848	5.0235	3.8406	6.1024	7.0289	6.3234
H14	3.3282	4.8205	3.8077	5.1632	2.1538	1.0774	2.1196	3.4045	5.9458	7.1610	7.3900	6.5042	2.4886		2.4220	4.2848	6.1024	8.0837	8.4388	7.0289
H15	3.8077	5.1632	3.3282	4.8205	3.4045	2.1196	1.0774	2.1538	6.5042	7.3900	7.1610	5.9458	4.2848	2.4220		2.4886	7.0289	8.4388	8.0837	6.1024
H16	3.4236	4.1831	2.1503	3.2251	3.9469	3.4101	2.1722	1.0768	5.4927	5.9532	5.3413	3.9689	5.0235	4.2848	2.4886		6.3234	7.0289	6.1024	3.8406
H17	3.2251	2.1503	4.1831	3.4236	3.9689	5.3413	5.9532	5.4927	1.0768	2.1722	3.4101	3.9469	3.8406	6.1024	7.0289	6.3234		2.4886	4.2848	5.0235
H18	4.8205	3.3282	5.1632	3.8077	5.9458	7.1610	7.3900	6.5042	2.1538	1.0774	2.1196	3.4045	6.1024	8.0837	8.4388	7.0289	2.4886		2.4220	4.2848
H19	5.1632	3.8077	4.8205	3.3282	6.5042	7.3900	7.1610	5.9458	3.4045	2.1196	1.0774	2.1538	7.0289	8.4388	8.0837	6.1024	4.2848	2.4220		2.4886
H20	4.1831	3.4236	3.2251	2.1503	5.4927	5.9532	5.3413	3.9689	3.9469	3.4101	2.1722	1.0768	6.3234	7.0289	6.1024	3.8406	5.0235	4.2848	2.4886

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	147.586
C1	C3	C4	90.000	C1	C3	C8	122.414
C1	C5	C6	115.679	C1	C5	H13	123.508
C2	C1	C3	90.000	C2	C1	C5	147.586
C2	C4	C3	90.000	C2	C4	C12	122.414
C2	C9	C10	115.679	C2	C9	H17	123.508
C3	C1	C5	122.414	C3	C4	C12	147.586
C3	C8	C7	115.679	C3	C8	H16	123.508
C4	C2	C9	122.414	C4	C3	C8	147.586
C4	C12	C11	115.679	C4	C12	H20	123.508
C5	C6	C7	121.907	C5	C6	H14	119.041
C6	C5	H13	120.813	C6	C7	C8	121.907
C6	C7	H15	119.052	C7	C6	H14	119.052
C7	C8	H16	120.813	C8	C7	H15	119.041
C9	C10	C11	121.907	C9	C10	H18	119.041
C10	C9	H17	120.813	C10	C11	C12	121.907
C10	C11	H19	119.052	C11	C10	H18	119.052
C11	C12	H20	120.813	C12	C11	H19	119.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CID/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: CID/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)