CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-454.135405
Energy at 298.15K	-454.142673
HF Energy	-453.400676
Nuclear repulsion energy	580.397013

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3522	3131	0.00
2	A_g	3511	3121	0.00
3	A_g	1821	1619	0.00
4	A_g	1575	1400	0.00
5	A_g	1525	1356	0.00
6	A_g	1258	1119	0.00
7	A_g	1182	1050	0.00
8	A_g	1047	931	0.00
9	A_g	807	717	0.00
10	A_g	415	369	0.00
11	A_u	1060	942	0.00
12	A_u	962	855	0.00
13	A_u	842	748	0.00
14	A_u	622	553	0.00
15	A_u	158	141	0.00
16	B_1g	1061	943	0.00
17	B_1g	955	849	0.00
18	B_1g	758	674	0.00
19	B_1g	477	424	0.00
20	B_1u	3522	3131	8.04
21	B_1u	3511	3121	0.07
22	B_1u	1730	1538	1.20
23	B_1u	1559	1386	36.65
24	B_1u	1305	1160	5.16
25	B_1u	1219	1084	26.66
26	B_1u	1106	983	4.97
27	B_1u	1005	893	3.63
28	B_1u	650	577	2.69
29	B_2g	1004	892	0.00
30	B_2g	818	727	0.00
31	B_2g	440	391	0.00
32	B_2g	342	304	0.00
33	B_2u	3517	3126	10.55
34	B_2u	3501	3112	0.45
35	B_2u	1751	1556	0.33
36	B_2u	1585	1409	10.05
37	B_2u	1392	1238	0.11
38	B_2u	1218	1082	3.27
39	B_2u	1136	1010	5.76
40	B_2u	773	687	0.08
41	B_2u	224	199	0.07
42	B_3g	3517	3126	0.00
43	B_3g	3503	3114	0.00
44	B_3g	1724	1533	0.00
45	B_3g	1585	1409	0.00
46	B_3g	1398	1243	0.00
47	B_3g	1175	1045	0.00
48	B_3g	1060	943	0.00
49	B_3g	640	569	0.00
50	B_3g	605	538	0.00
51	B_3u	998	887	3.08
52	B_3u	801	712	33.91
53	B_3u	396	352	0.74
54	B_3u	109	97	0.81

Unscaled Zero Point Vibrational Energy (zpe) 37186.8 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 33055.3 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/STO-3G

A	B	C
0.09069	0.02170	0.01751

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.728	0.769
C2	0.728	-0.769
C3	-0.728	0.769
C4	-0.728	-0.769
C5	1.471	1.944
C6	0.703	3.170
C7	-0.703	3.170
C8	-1.471	1.944
C9	1.471	-1.944
C10	0.703	-3.170
C11	-0.703	-3.170
C12	-1.471	-1.944
H13	2.572	1.974
H14	1.238	4.133
H15	-1.238	4.133
H16	-2.572	1.974
H17	2.572	-1.974
H18	1.238	-4.133
H19	-1.238	-4.133
H20	-2.572	-1.974

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		1.5387	1.4550	2.1177	1.3907	2.4006	2.7944	2.4931	2.8138	3.9392	4.1909	3.4927	2.2028	3.4020	3.8956	3.5125	3.3054	4.9287	5.2815	4.2908
C2	1.5387		2.1177	1.4550	2.8138	3.9392	4.1909	3.4927	1.3907	2.4006	2.7944	2.4931	3.3054	4.9287	5.2815	4.2908	2.2028	3.4020	3.8956	3.5125
C3	1.4550	2.1177		1.5387	2.4931	2.7944	2.4006	1.3907	3.4927	4.1909	3.9392	2.8138	3.5125	3.8956	3.4020	2.2028	4.2908	5.2815	4.9287	3.3054
C4	2.1177	1.4550	1.5387		3.4927	4.1909	3.9392	2.8138	2.4931	2.7944	2.4006	1.3907	4.2908	5.2815	4.9287	3.3054	3.5125	3.8956	3.4020	2.2028
C5	1.3907	2.8138	2.4931	3.4927		1.4463	2.4959	2.9426	3.8887	5.1715	5.5572	4.8766	1.1012	2.2009	3.4826	4.0435	4.0696	6.0817	6.6537	5.6302
C6	2.4006	3.9392	2.7944	4.1909	1.4463		1.4062	2.4959	5.1715	6.3396	6.4937	5.5572	2.2190	1.1015	2.1667	3.4868	5.4724	7.3222	7.5562	6.0976
C7	2.7944	4.1909	2.4006	3.9392	2.4959	1.4062		1.4463	5.5572	6.4937	6.3396	5.1715	3.4868	2.1667	1.1015	2.2190	6.0976	7.5562	7.3222	5.4724
C8	2.4931	3.4927	1.3907	2.8138	2.9426	2.4959	1.4463		4.8766	5.5572	5.1715	3.8887	4.0435	3.4826	2.2009	1.1012	5.6302	6.6537	6.0817	4.0696
C9	2.8138	1.3907	3.4927	2.4931	3.8887	5.1715	5.5572	4.8766		1.4463	2.4959	2.9426	4.0696	6.0817	6.6537	5.6302	1.1012	2.2009	3.4826	4.0435
C10	3.9392	2.4006	4.1909	2.7944	5.1715	6.3396	6.4937	5.5572	1.4463		1.4062	2.4959	5.4724	7.3222	7.5562	6.0976	2.2190	1.1015	2.1667	3.4868
C11	4.1909	2.7944	3.9392	2.4006	5.5572	6.4937	6.3396	5.1715	2.4959	1.4062		1.4463	6.0976	7.5562	7.3222	5.4724	3.4868	2.1667	1.1015	2.2190
C12	3.4927	2.4931	2.8138	1.3907	4.8766	5.5572	5.1715	3.8887	2.9426	2.4959	1.4463		5.6302	6.6537	6.0817	4.0696	4.0435	3.4826	2.2009	1.1012
H13	2.2028	3.3054	3.5125	4.2908	1.1012	2.2190	3.4868	4.0435	4.0696	5.4724	6.0976	5.6302		2.5383	4.3792	5.1441	3.9471	6.2505	7.1974	6.4840
H14	3.4020	4.9287	3.8956	5.2815	2.2009	1.1015	2.1667	3.4826	6.0817	7.3222	7.5562	6.6537	2.5383		2.4755	4.3792	6.2505	8.2658	8.6285	7.1974
H15	3.8956	5.2815	3.4020	4.9287	3.4826	2.1667	1.1015	2.2009	6.6537	7.5562	7.3222	6.0817	4.3792	2.4755		2.5383	7.1974	8.6285	8.2658	6.2505
H16	3.5125	4.2908	2.2028	3.3054	4.0435	3.4868	2.2190	1.1012	5.6302	6.0976	5.4724	4.0696	5.1441	4.3792	2.5383		6.4840	7.1974	6.2505	3.9471
H17	3.3054	2.2028	4.2908	3.5125	4.0696	5.4724	6.0976	5.6302	1.1012	2.2190	3.4868	4.0435	3.9471	6.2505	7.1974	6.4840		2.5383	4.3792	5.1441
H18	4.9287	3.4020	5.2815	3.8956	6.0817	7.3222	7.5562	6.6537	2.2009	1.1015	2.1667	3.4826	6.2505	8.2658	8.6285	7.1974	2.5383		2.4755	4.3792
H19	5.2815	3.8956	4.9287	3.4020	6.6537	7.5562	7.3222	6.0817	3.4826	2.1667	1.1015	2.2009	7.1974	8.6285	8.2658	6.2505	4.3792	2.4755		2.5383
H20	4.2908	3.5125	3.3054	2.2028	5.6302	6.0976	5.4724	4.0696	4.0435	3.4868	2.2190	1.1012	6.4840	7.1974	6.2505	3.9471	5.1441	4.3792	2.5383

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	147.666
C1	C3	C4	90.000	C1	C3	C8	122.334
C1	C5	C6	115.583	C1	C5	H13	123.852
C2	C1	C3	90.000	C2	C1	C5	147.666
C2	C4	C3	90.000	C2	C4	C12	122.334
C2	C9	C10	115.583	C2	C9	H17	123.852
C3	C1	C5	122.334	C3	C4	C12	147.666
C3	C8	C7	115.583	C3	C8	H16	123.852
C4	C2	C9	122.334	C4	C3	C8	147.666
C4	C12	C11	115.583	C4	C12	H20	123.852
C5	C6	C7	122.083	C5	C6	H14	118.882
C6	C5	H13	120.564	C6	C7	C8	122.083
C6	C7	H15	119.035	C7	C6	H14	119.035
C7	C8	H16	120.564	C8	C7	H15	118.882
C9	C10	C11	122.083	C9	C10	H18	118.882
C10	C9	H17	120.564	C10	C11	C12	122.083
C10	C11	H19	119.035	C11	C10	H18	119.035
C11	C12	H20	120.564	C12	C11	H19	118.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)