CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-71.154934
Energy at 298.15K
HF Energy	-70.221357
Nuclear repulsion energy	277.239896

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3084	0.00
2	A_g	3167	3060	0.00
3	A_g	1678	1622	0.00
4	A_g	1493	1443	0.00
5	A_g	1407	1360	0.00
6	A_g	1199	1159	0.00
7	A_g	1128	1090	0.00
8	A_g	984	951	0.00
9	A_g	750	725	0.00
10	A_g	381	369	0.00
11	A_u	853	825	0.00
12	A_u	840	812	0.00
13	A_u	531	513	0.00
14	A_u	142	137	0.00
15	A_u	1005i	971i	0.00
16	B_1g	863	834	0.00
17	B_1g	839	811	0.00
18	B_1g	507	490	0.00
19	B_1g	338	327	0.00
20	B_1u	3189	3082	81.27
21	B_1u	3166	3059	43.06
22	B_1u	1584	1531	0.57
23	B_1u	1428	1380	38.29
24	B_1u	1338	1293	17.95
25	B_1u	1189	1149	4.67
26	B_1u	1011	977	0.75
27	B_1u	953	921	13.30
28	B_1u	608	588	3.98
29	B_2g	864	835	0.00
30	B_2g	732	707	0.00
31	B_2g	325	314	0.00
32	B_2g	277	268	0.00
33	B_2u	3182	3075	78.99
34	B_2u	3142	3036	3.73
35	B_2u	1597	1543	0.48
36	B_2u	1448	1399	8.78
37	B_2u	1283	1239	2.13
38	B_2u	1138	1100	9.97
39	B_2u	1056	1020	0.04
40	B_2u	707	683	0.93
41	B_2u	199	193	1.05
42	B_3g	3180	3073	0.00
43	B_3g	3141	3036	0.00
44	B_3g	1604	1550	0.00
45	B_3g	1450	1401	0.00
46	B_3g	1303	1259	0.00
47	B_3g	1104	1067	0.00
48	B_3g	974	941	0.00
49	B_3g	583	563	0.00
50	B_3g	548	530	0.00
51	B_3u	868	839	23.71
52	B_3u	732	707	233.62
53	B_3u	354	342	3.10
54	B_3u	105	102	5.07

Unscaled Zero Point Vibrational Energy (zpe) 32823.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 31717.5 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/CEP-31G

A	B	C
0.08769	0.02110	0.01701

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

Geometric Data calculated at MP2/CEP-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.736	0.778
C2	0.736	-0.778
C3	-0.736	0.778
C4	-0.736	-0.778
C5	1.499	1.975
C6	0.720	3.215
C7	-0.720	3.215
C8	-1.499	1.975
C9	1.499	-1.975
C10	0.720	-3.215
C11	-0.720	-3.215
C12	-1.499	-1.975
H13	2.597	1.996
H14	1.251	4.180
H15	-1.251	4.180
H16	-2.597	1.996
H17	2.597	-1.996
H18	1.251	-4.180
H19	-1.251	-4.180
H20	-2.597	-1.996

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		1.5569	1.4727	2.1431	1.4190	2.4367	2.8388	2.5353	2.8573	3.9935	4.2508	3.5466	2.2235	3.4407	3.9400	3.5486	3.3406	4.9855	5.3423	4.3368
C2	1.5569		2.1431	1.4727	2.8573	3.9935	4.2508	3.5466	1.4190	2.4367	2.8388	2.5353	3.3406	4.9855	5.3423	4.3368	2.2235	3.4407	3.9400	3.5486
C3	1.4727	2.1431		1.5569	2.5353	2.8388	2.4367	1.4190	3.5466	4.2508	3.9935	2.8573	3.5486	3.9400	3.4407	2.2235	4.3368	5.3423	4.9855	3.3406
C4	2.1431	1.4727	1.5569		3.5466	4.2508	3.9935	2.8573	2.5353	2.8388	2.4367	1.4190	4.3368	5.3423	4.9855	3.3406	3.5486	3.9400	3.4407	2.2235
C5	1.4190	2.8573	2.5353	3.5466		1.4640	2.5418	2.9975	3.9505	5.2484	5.6447	4.9590	1.0982	2.2191	3.5248	4.0955	4.1204	6.1607	6.7419	5.7048
C6	2.4367	3.9935	2.8388	4.2508	1.4640		1.4403	2.5418	5.2484	6.4301	6.5895	5.6447	2.2377	1.1017	2.1949	3.5338	5.5388	7.4145	7.6537	6.1773
C7	2.8388	4.2508	2.4367	3.9935	2.5418	1.4403		1.4640	5.6447	6.5895	6.4301	5.2484	3.5338	2.1949	1.1017	2.2377	6.1773	7.6537	7.4145	5.5388
C8	2.5353	3.5466	1.4190	2.8573	2.9975	2.5418	1.4640		4.9590	5.6447	5.2484	3.9505	4.0955	3.5248	2.2191	1.0982	5.7048	6.7419	6.1607	4.1204
C9	2.8573	1.4190	3.5466	2.5353	3.9505	5.2484	5.6447	4.9590		1.4640	2.5418	2.9975	4.1204	6.1607	6.7419	5.7048	1.0982	2.2191	3.5248	4.0955
C10	3.9935	2.4367	4.2508	2.8388	5.2484	6.4301	6.5895	5.6447	1.4640		1.4403	2.5418	5.5388	7.4145	7.6537	6.1773	2.2377	1.1017	2.1949	3.5338
C11	4.2508	2.8388	3.9935	2.4367	5.6447	6.5895	6.4301	5.2484	2.5418	1.4403		1.4640	6.1773	7.6537	7.4145	5.5388	3.5338	2.1949	1.1017	2.2377
C12	3.5466	2.5353	2.8573	1.4190	4.9590	5.6447	5.2484	3.9505	2.9975	2.5418	1.4640		5.7048	6.7419	6.1607	4.1204	4.0955	3.5248	2.2191	1.0982
H13	2.2235	3.3406	3.5486	4.3368	1.0982	2.2377	3.5338	4.0955	4.1204	5.5388	6.1773	5.7048		2.5656	4.4245	5.1935	3.9923	6.3215	7.2770	6.5506
H14	3.4407	4.9855	3.9400	5.3423	2.2191	1.1017	2.1949	3.5248	6.1607	7.4145	7.6537	6.7419	2.5656		2.5020	4.4245	6.3215	8.3609	8.7272	7.2770
H15	3.9400	5.3423	3.4407	4.9855	3.5248	2.1949	1.1017	2.2191	6.7419	7.6537	7.4145	6.1607	4.4245	2.5020		2.5656	7.2770	8.7272	8.3609	6.3215
H16	3.5486	4.3368	2.2235	3.3406	4.0955	3.5338	2.2377	1.0982	5.7048	6.1773	5.5388	4.1204	5.1935	4.4245	2.5656		6.5506	7.2770	6.3215	3.9923
H17	3.3406	2.2235	4.3368	3.5486	4.1204	5.5388	6.1773	5.7048	1.0982	2.2377	3.5338	4.0955	3.9923	6.3215	7.2770	6.5506		2.5656	4.4245	5.1935
H18	4.9855	3.4407	5.3423	3.9400	6.1607	7.4145	7.6537	6.7419	2.2191	1.1017	2.1949	3.5248	6.3215	8.3609	8.7272	7.2770	2.5656		2.5020	4.4245
H19	5.3423	3.9400	4.9855	3.4407	6.7419	7.6537	7.4145	6.1607	3.5248	2.1949	1.1017	2.2191	7.2770	8.7272	8.3609	6.3215	4.4245	2.5020		2.5656
H20	4.3368	3.5486	3.3406	2.2235	5.7048	6.1773	5.5388	4.1204	4.0955	3.5338	2.2377	1.0982	6.5506	7.2770	6.3215	3.9923	5.1935	4.4245	2.5656

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	147.503
C1	C3	C4	90.000	C1	C3	C8	122.497
C1	C5	C6	115.375	C1	C5	H13	123.587
C2	C1	C3	90.000	C2	C1	C5	147.503
C2	C4	C3	90.000	C2	C4	C12	122.497
C2	C9	C10	115.375	C2	C9	H17	123.587
C3	C1	C5	122.497	C3	C4	C12	147.503
C3	C8	C7	115.375	C3	C8	H16	123.587
C4	C2	C9	122.497	C4	C3	C8	147.503
C4	C12	C11	115.375	C4	C12	H20	123.587
C5	C6	C7	122.128	C5	C6	H14	119.066
C6	C5	H13	121.038	C6	C7	C8	122.128
C6	C7	H15	118.806	C7	C6	H14	118.806
C7	C8	H16	121.038	C8	C7	H15	119.066
C9	C10	C11	122.128	C9	C10	H18	119.066
C10	C9	H17	121.038	C10	C11	C12	122.128
C10	C11	H19	118.806	C11	C10	H18	118.806
C11	C12	H20	121.038	C12	C11	H19	119.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)