CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-460.595782
Energy at 298.15K	-460.603012
HF Energy	-459.042865
Nuclear repulsion energy	585.743472

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3087	0.00
2	A_g	3225	3072	0.00
3	A_g	1729	1647	0.00
4	A_g	1553	1480	0.00
5	A_g	1427	1360	0.00
6	A_g	1202	1145	0.00
7	A_g	1158	1103	0.00
8	A_g	1017	968	0.00
9	A_g	772	735	0.00
10	A_g	396	377	0.00
11	A_u	933	889	0.00
12	A_u	867	825	0.00
13	A_u	545	519	0.00
14	A_u	388	370	0.00
15	A_u	143	136	0.00
16	B_1g	934	890	0.00
17	B_1g	865	824	0.00
18	B_1g	589	561	0.00
19	B_1g	447	426	0.00
20	B_1u	3240	3086	31.94
21	B_1u	3224	3071	9.40
22	B_1u	1634	1556	0.01
23	B_1u	1452	1383	39.60
24	B_1u	1429	1361	16.49
25	B_1u	1176	1121	5.23
26	B_1u	1036	987	0.37
27	B_1u	1005	957	10.09
28	B_1u	612	583	4.30
29	B_2g	895	852	0.00
30	B_2g	745	710	0.00
31	B_2g	389	371	0.00
32	B_2g	310	296	0.00
33	B_2u	3234	3080	33.12
34	B_2u	3212	3059	0.08
35	B_2u	1639	1561	1.42
36	B_2u	1476	1406	5.44
37	B_2u	1282	1221	3.90
38	B_2u	1146	1092	11.59
39	B_2u	1066	1015	1.55
40	B_2u	722	687	0.29
41	B_2u	209	199	0.80
42	B_3g	3233	3080	0.00
43	B_3g	3212	3059	0.00
44	B_3g	1637	1559	0.00
45	B_3g	1476	1405	0.00
46	B_3g	1288	1227	0.00
47	B_3g	1115	1062	0.00
48	B_3g	983	937	0.00
49	B_3g	597	569	0.00
50	B_3g	555	528	0.00
51	B_3u	897	855	4.43
52	B_3u	740	705	116.82
53	B_3u	356	339	2.65
54	B_3u	100	95	2.94

Unscaled Zero Point Vibrational Energy (zpe) 34374.3 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 32741.5 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/cc-pVDZ

A	B	C
0.09223	0.02212	0.01784

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.716	0.759
C2	0.716	-0.759
C3	-0.716	0.759
C4	-0.716	-0.759
C5	1.459	1.930
C6	0.703	3.137
C7	-0.703	3.137
C8	-1.459	1.930
C9	1.459	-1.930
C10	0.703	-3.137
C11	-0.703	-3.137
C12	-1.459	-1.930
H13	2.553	1.950
H14	1.230	4.098
H15	-1.230	4.098
H16	-2.553	1.950
H17	2.553	-1.950
H18	1.230	-4.098
H19	-1.230	-4.098
H20	-2.553	-1.950

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		1.5171	1.4312	2.0856	1.3876	2.3788	2.7694	2.4700	2.7898	3.8959	4.1460	3.4580	2.1900	3.3783	3.8644	3.4792	3.2729	4.8833	5.2313	4.2450
C2	1.5171		2.0856	1.4312	2.7898	3.8959	4.1460	3.4580	1.3876	2.3788	2.7694	2.4700	3.2729	4.8833	5.2313	4.2450	2.1900	3.3783	3.8644	3.4792
C3	1.4312	2.0856		1.5171	2.4700	2.7694	2.3788	1.3876	3.4580	4.1460	3.8959	2.7898	3.4792	3.8644	3.3783	2.1900	4.2450	5.2313	4.8833	3.2729
C4	2.0856	1.4312	1.5171		3.4580	4.1460	3.8959	2.7898	2.4700	2.7694	2.3788	1.3876	4.2450	5.2313	4.8833	3.2729	3.4792	3.8644	3.3783	2.1900
C5	1.3876	2.7898	2.4700	3.4580		1.4243	2.4754	2.9174	3.8609	5.1239	5.5094	4.8391	1.0949	2.1791	3.4532	4.0121	4.0315	6.0323	6.6004	5.5813
C6	2.3788	3.8959	2.7694	4.1460	1.4243		1.4050	2.4754	5.1239	6.2747	6.4301	5.5094	2.1992	1.0955	2.1578	3.4658	5.4132	7.2541	7.4885	6.0397
C7	2.7694	4.1460	2.3788	3.8959	2.4754	1.4050		1.4243	5.5094	6.4301	6.2747	5.1239	3.4658	2.1578	1.0955	2.1992	6.0397	7.4885	7.2541	5.4132
C8	2.4700	3.4580	1.3876	2.7898	2.9174	2.4754	1.4243		4.8391	5.5094	5.1239	3.8609	4.0121	3.4532	2.1791	1.0949	5.5813	6.6004	6.0323	4.0315
C9	2.7898	1.3876	3.4580	2.4700	3.8609	5.1239	5.5094	4.8391		1.4243	2.4754	2.9174	4.0315	6.0323	6.6004	5.5813	1.0949	2.1791	3.4532	4.0121
C10	3.8959	2.3788	4.1460	2.7694	5.1239	6.2747	6.4301	5.5094	1.4243		1.4050	2.4754	5.4132	7.2541	7.4885	6.0397	2.1992	1.0955	2.1578	3.4658
C11	4.1460	2.7694	3.8959	2.3788	5.5094	6.4301	6.2747	5.1239	2.4754	1.4050		1.4243	6.0397	7.4885	7.2541	5.4132	3.4658	2.1578	1.0955	2.1992
C12	3.4580	2.4700	2.7898	1.3876	4.8391	5.5094	5.1239	3.8609	2.9174	2.4754	1.4243		5.5813	6.6004	6.0323	4.0315	4.0121	3.4532	2.1791	1.0949
H13	2.1900	3.2729	3.4792	4.2450	1.0949	2.1992	3.4658	4.0121	4.0315	5.4132	6.0397	5.5813		2.5230	4.3505	5.1068	3.8992	6.1903	7.1331	6.4252
H14	3.3783	4.8833	3.8644	5.2313	2.1791	1.0955	2.1578	3.4532	6.0323	7.2541	7.4885	6.6004	2.5230		2.4598	4.3505	6.1903	8.1951	8.5563	7.1331
H15	3.8644	5.2313	3.3783	4.8833	3.4532	2.1578	1.0955	2.1791	6.6004	7.4885	7.2541	6.0323	4.3505	2.4598		2.5230	7.1331	8.5563	8.1951	6.1903
H16	3.4792	4.2450	2.1900	3.2729	4.0121	3.4658	2.1992	1.0949	5.5813	6.0397	5.4132	4.0315	5.1068	4.3505	2.5230		6.4252	7.1331	6.1903	3.8992
H17	3.2729	2.1900	4.2450	3.4792	4.0315	5.4132	6.0397	5.5813	1.0949	2.1992	3.4658	4.0121	3.8992	6.1903	7.1331	6.4252		2.5230	4.3505	5.1068
H18	4.8833	3.3783	5.2313	3.8644	6.0323	7.2541	7.4885	6.6004	2.1791	1.0955	2.1578	3.4532	6.1903	8.1951	8.5563	7.1331	2.5230		2.4598	4.3505
H19	5.2313	3.8644	4.8833	3.3783	6.6004	7.4885	7.2541	6.0323	3.4532	2.1578	1.0955	2.1791	7.1331	8.5563	8.1951	6.1903	4.3505	2.4598		2.5230
H20	4.2450	3.4792	3.2729	2.1900	5.5813	6.0397	5.4132	4.0315	4.0121	3.4658	2.1992	1.0949	6.4252	7.1331	6.1903	3.8992	5.1068	4.3505	2.5230

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	147.621
C1	C3	C4	90.000	C1	C3	C8	122.379
C1	C5	C6	115.552	C1	C5	H13	123.382
C2	C1	C3	90.000	C2	C1	C5	147.621
C2	C4	C3	90.000	C2	C4	C12	122.379
C2	C9	C10	115.552	C2	C9	H17	123.382
C3	C1	C5	122.379	C3	C4	C12	147.621
C3	C8	C7	115.552	C3	C8	H16	123.382
C4	C2	C9	122.379	C4	C3	C8	147.621
C4	C12	C11	115.552	C4	C12	H20	123.382
C5	C6	C7	122.068	C5	C6	H14	119.153
C6	C5	H13	121.065	C6	C7	C8	122.068
C6	C7	H15	118.779	C7	C6	H14	118.779
C7	C8	H16	121.065	C8	C7	H15	119.153
C9	C10	C11	122.068	C9	C10	H18	119.153
C10	C9	H17	121.065	C10	C11	C12	122.068
C10	C11	H19	118.779	C11	C10	H18	118.779
C11	C12	H20	121.065	C12	C11	H19	119.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2/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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)