CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-460.677649
Energy at 298.15K
HF Energy	-459.038765
Nuclear repulsion energy	589.917620

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3074	0.00
2	A_g	3257	3059	0.00
3	A_g	1736	1630	0.00
4	A_g	1560	1465	0.00
5	A_g	1456	1368	0.00
6	A_g	1221	1147	0.00
7	A_g	1180	1108	0.00
8	A_g	1029	966	0.00
9	A_g	782	734	0.00
10	A_g	401	377	0.00
11	A_u	879	825	0.00
12	A_u	842	791	0.00
13	A_u	440	413	0.00
14	A_u	131	123	0.00
15	A_u	1239i	1163i	0.00
16	B_1g	889	835	0.00
17	B_1g	849	797	0.00
18	B_1g	415	390	0.00
19	B_1g	149	140	0.00
20	B_1u	3272	3073	40.67
21	B_1u	3256	3058	7.23
22	B_1u	1650	1550	0.56
23	B_1u	1483	1393	33.13
24	B_1u	1424	1338	20.49
25	B_1u	1206	1133	4.89
26	B_1u	1056	992	0.35
27	B_1u	1011	949	13.86
28	B_1u	624	586	3.87
29	B_2g	855	803	0.00
30	B_2g	727	683	0.00
31	B_2g	308	289	0.00
32	B_2g	91	85	0.00
33	B_2u	3265	3067	39.38
34	B_2u	3247	3049	0.01
35	B_2u	1652	1552	0.98
36	B_2u	1500	1409	4.18
37	B_2u	1313	1233	3.50
38	B_2u	1169	1098	12.82
39	B_2u	1084	1018	1.12
40	B_2u	734	690	0.25
41	B_2u	213	200	0.89
42	B_3g	3264	3066	0.00
43	B_3g	3246	3049	0.00
44	B_3g	1651	1551	0.00
45	B_3g	1501	1410	0.00
46	B_3g	1322	1242	0.00
47	B_3g	1135	1066	0.00
48	B_3g	997	937	0.00
49	B_3g	610	572	0.00
50	B_3g	560	526	0.00
51	B_3u	863	810	5.52
52	B_3u	732	688	177.44
53	B_3u	328	308	2.26
54	B_3u	78	73	3.94

Unscaled Zero Point Vibrational Energy (zpe) 33337.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 31310.2 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/6-31+G**

A	B	C
0.09352	0.02244	0.01810

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.753
C2	0.710	-0.753
C3	-0.710	0.753
C4	-0.710	-0.753
C5	1.449	1.916
C6	0.698	3.117
C7	-0.698	3.117
C8	-1.449	1.916
C9	1.449	-1.916
C10	0.698	-3.117
C11	-0.698	-3.117
C12	-1.449	-1.916
H13	2.532	1.935
H14	1.220	4.065
H15	-1.220	4.065
H16	-2.532	1.935
H17	2.532	-1.935
H18	1.220	-4.065
H19	-1.220	-4.065
H20	-2.532	-1.935

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		1.5059	1.4207	2.0703	1.3778	2.3637	2.7515	2.4528	2.7692	3.8695	4.1179	3.4331	2.1712	3.3512	3.8337	3.4507	3.2468	4.8450	5.1904	4.2113
C2	1.5059		2.0703	1.4207	2.7692	3.8695	4.1179	3.4331	1.3778	2.3637	2.7515	2.4528	3.2468	4.8450	5.1904	4.2113	2.1712	3.3512	3.8337	3.4507
C3	1.4207	2.0703		1.5059	2.4528	2.7515	2.3637	1.3778	3.4331	4.1179	3.8695	2.7692	3.4507	3.8337	3.3512	2.1712	4.2113	5.1904	4.8450	3.2468
C4	2.0703	1.4207	1.5059		3.4331	4.1179	3.8695	2.7692	2.4528	2.7515	2.3637	1.3778	4.2113	5.1904	4.8450	3.2468	3.4507	3.8337	3.3512	2.1712
C5	1.3778	2.7692	2.4528	3.4331		1.4162	2.4603	2.8984	3.8318	5.0882	5.4715	4.8045	1.0825	2.1614	3.4270	3.9809	4.0001	5.9854	6.5496	5.5386
C6	2.3637	3.8695	2.7515	4.1179	1.4162		1.3964	2.4603	5.0882	6.2332	6.3877	5.4715	2.1812	1.0826	2.1399	3.4391	5.3740	7.2007	7.4335	5.9958
C7	2.7515	4.1179	2.3637	3.8695	2.4603	1.3964		1.4162	5.4715	6.3877	6.2332	5.0882	3.4391	2.1399	1.0826	2.1812	5.9958	7.4335	7.2007	5.3740
C8	2.4528	3.4331	1.3778	2.7692	2.8984	2.4603	1.4162		4.8045	5.4715	5.0882	3.8318	3.9809	3.4270	2.1614	1.0825	5.5386	6.5496	5.9854	4.0001
C9	2.7692	1.3778	3.4331	2.4528	3.8318	5.0882	5.4715	4.8045		1.4162	2.4603	2.8984	4.0001	5.9854	6.5496	5.5386	1.0825	2.1614	3.4270	3.9809
C10	3.8695	2.3637	4.1179	2.7515	5.0882	6.2332	6.3877	5.4715	1.4162		1.3964	2.4603	5.3740	7.2007	7.4335	5.9958	2.1812	1.0826	2.1399	3.4391
C11	4.1179	2.7515	3.8695	2.3637	5.4715	6.3877	6.2332	5.0882	2.4603	1.3964		1.4162	5.9958	7.4335	7.2007	5.3740	3.4391	2.1399	1.0826	2.1812
C12	3.4331	2.4528	2.7692	1.3778	4.8045	5.4715	5.0882	3.8318	2.8984	2.4603	1.4162		5.5386	6.5496	5.9854	4.0001	3.9809	3.4270	2.1614	1.0825
H13	2.1712	3.2468	3.4507	4.2113	1.0825	2.1812	3.4391	3.9809	4.0001	5.3740	5.9958	5.5386		2.5016	4.3142	5.0632	3.8700	6.1418	7.0764	6.3728
H14	3.3512	4.8450	3.8337	5.1904	2.1614	1.0826	2.1399	3.4270	5.9854	7.2007	7.4335	6.5496	2.5016		2.4400	4.3142	6.1418	8.1303	8.4885	7.0764
H15	3.8337	5.1904	3.3512	4.8450	3.4270	2.1399	1.0826	2.1614	6.5496	7.4335	7.2007	5.9854	4.3142	2.4400		2.5016	7.0764	8.4885	8.1303	6.1418
H16	3.4507	4.2113	2.1712	3.2468	3.9809	3.4391	2.1812	1.0825	5.5386	5.9958	5.3740	4.0001	5.0632	4.3142	2.5016		6.3728	7.0764	6.1418	3.8700
H17	3.2468	2.1712	4.2113	3.4507	4.0001	5.3740	5.9958	5.5386	1.0825	2.1812	3.4391	3.9809	3.8700	6.1418	7.0764	6.3728		2.5016	4.3142	5.0632
H18	4.8450	3.3512	5.1904	3.8337	5.9854	7.2007	7.4335	6.5496	2.1614	1.0826	2.1399	3.4270	6.1418	8.1303	8.4885	7.0764	2.5016		2.4400	4.3142
H19	5.1904	3.8337	4.8450	3.3512	6.5496	7.4335	7.2007	5.9854	3.4270	2.1399	1.0826	2.1614	7.0764	8.4885	8.1303	6.1418	4.3142	2.4400		2.5016
H20	4.2113	3.4507	3.2468	2.1712	5.5386	5.9958	5.3740	4.0001	3.9809	3.4391	2.1812	1.0825	6.3728	7.0764	6.1418	3.8700	5.0632	4.3142	2.5016

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	147.571
C1	C3	C4	90.000	C1	C3	C8	122.429
C1	C5	C6	115.544	C1	C5	H13	123.440
C2	C1	C3	90.000	C2	C1	C5	147.571
C2	C4	C3	90.000	C2	C4	C12	122.429
C2	C9	C10	115.544	C2	C9	H17	123.440
C3	C1	C5	122.429	C3	C4	C12	147.571
C3	C8	C7	115.544	C3	C8	H16	123.440
C4	C2	C9	122.429	C4	C3	C8	147.571
C4	C12	C11	115.544	C4	C12	H20	123.440
C5	C6	C7	122.026	C5	C6	H14	119.156
C6	C5	H13	121.016	C6	C7	C8	122.026
C6	C7	H15	118.817	C7	C6	H14	118.817
C7	C8	H16	121.016	C8	C7	H15	119.156
C9	C10	C11	122.026	C9	C10	H18	119.156
C10	C9	H17	121.016	C10	C11	C12	122.026
C10	C11	H19	118.817	C11	C10	H18	118.817
C11	C12	H20	121.016	C12	C11	H19	119.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

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

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)