CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-460.663707
Energy at 298.15K	-460.671306
HF Energy	-459.045046
Nuclear repulsion energy	586.610755

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3072	0.00
2	A_g	3249	3055	0.00
3	A_g	1755	1651	0.00
4	A_g	1543	1451	0.00
5	A_g	1448	1361	0.00
6	A_g	1190	1119	0.00
7	A_g	1149	1080	0.00
8	A_g	1020	959	0.00
9	A_g	787	740	0.00
10	A_g	401	378	0.00
11	A_u	964	907	0.00
12	A_u	890	837	0.00
13	A_u	578	543	0.00
14	A_u	554	521	0.00
15	A_u	148	140	0.00
16	B_1g	964	906	0.00
17	B_1g	890	837	0.00
18	B_1g	629	592	0.00
19	B_1g	458	431	0.00
20	B_1u	3266	3071	30.02
21	B_1u	3249	3055	17.86
22	B_1u	1681	1580	0.08
23	B_1u	1480	1391	35.67
24	B_1u	1290	1213	40.25
25	B_1u	1174	1104	20.07
26	B_1u	1057	994	0.02
27	B_1u	990	931	33.90
28	B_1u	625	588	2.96
29	B_2g	923	868	0.00
30	B_2g	768	722	0.00
31	B_2g	413	388	0.00
32	B_2g	322	303	0.00
33	B_2u	3261	3066	36.30
34	B_2u	3234	3041	0.61
35	B_2u	1696	1595	1.09
36	B_2u	1497	1408	6.45
37	B_2u	1302	1224	2.43
38	B_2u	1155	1086	11.17
39	B_2u	1077	1013	0.50
40	B_2u	735	691	0.61
41	B_2u	213	200	0.62
42	B_3g	3260	3066	0.00
43	B_3g	3234	3041	0.00
44	B_3g	1699	1598	0.00
45	B_3g	1500	1410	0.00
46	B_3g	1314	1235	0.00
47	B_3g	1118	1051	0.00
48	B_3g	996	937	0.00
49	B_3g	608	572	0.00
50	B_3g	571	537	0.00
51	B_3u	923	868	5.96
52	B_3u	759	713	116.96
53	B_3u	368	346	2.67
54	B_3u	107	101	2.90

Unscaled Zero Point Vibrational Energy (zpe) 34874.4 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 32792.4 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 MP3=FULL/cc-pVDZ

A	B	C
0.09268	0.02217	0.01789

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.716	0.760
C2	0.716	-0.760
C3	-0.716	0.760
C4	-0.716	-0.760
C5	1.455	1.924
C6	0.698	3.136
C7	-0.698	3.136
C8	-1.455	1.924
C9	1.455	-1.924
C10	0.698	-3.136
C11	-0.698	-3.136
C12	-1.455	-1.924
H13	2.547	1.943
H14	1.227	4.093
H15	-1.227	4.093
H16	-2.547	1.943
H17	2.547	-1.943
H18	1.227	-4.093
H19	-1.227	-4.093
H20	-2.547	-1.943

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		1.5210	1.4325	2.0894	1.3783	2.3760	2.7649	2.4636	2.7842	3.8970	4.1455	3.4528	2.1796	3.3711	3.8575	3.4711	3.2652	4.8800	5.2278	4.2379
C2	1.5210		2.0894	1.4325	2.7842	3.8970	4.1455	3.4528	1.3783	2.3760	2.7649	2.4636	3.2652	4.8800	5.2278	4.2379	2.1796	3.3711	3.8575	3.4711
C3	1.4325	2.0894		1.5210	2.4636	2.7649	2.3760	1.3783	3.4528	4.1455	3.8970	2.7842	3.4711	3.8575	3.3711	2.1796	4.2379	5.2278	4.8800	3.2652
C4	2.0894	1.4325	1.5210		3.4528	4.1455	3.8970	2.7842	2.4636	2.7649	2.3760	1.3783	4.2379	5.2278	4.8800	3.2652	3.4711	3.8575	3.3711	2.1796
C5	1.3783	2.7842	2.4636	3.4528		1.4299	2.4711	2.9107	3.8476	5.1167	5.4993	4.8246	1.0920	2.1808	3.4496	4.0026	4.0181	6.0208	6.5874	5.5654
C6	2.3760	3.8970	2.7649	4.1455	1.4299		1.3954	2.4711	5.1167	6.2729	6.4262	5.4993	2.2010	1.0930	2.1492	3.4573	5.4058	7.2485	7.4810	6.0276
C7	2.7649	4.1455	2.3760	3.8970	2.4711	1.3954		1.4299	5.4993	6.4262	6.2729	5.1167	3.4573	2.1492	1.0930	2.2010	6.0276	7.4810	7.2485	5.4058
C8	2.4636	3.4528	1.3783	2.7842	2.9107	2.4711	1.4299		4.8246	5.4993	5.1167	3.8476	4.0026	3.4496	2.1808	1.0920	5.5654	6.5874	6.0208	4.0181
C9	2.7842	1.3783	3.4528	2.4636	3.8476	5.1167	5.4993	4.8246		1.4299	2.4711	2.9107	4.0181	6.0208	6.5874	5.5654	1.0920	2.1808	3.4496	4.0026
C10	3.8970	2.3760	4.1455	2.7649	5.1167	6.2729	6.4262	5.4993	1.4299		1.3954	2.4711	5.4058	7.2485	7.4810	6.0276	2.2010	1.0930	2.1492	3.4573
C11	4.1455	2.7649	3.8970	2.3760	5.4993	6.4262	6.2729	5.1167	2.4711	1.3954		1.4299	6.0276	7.4810	7.2485	5.4058	3.4573	2.1492	1.0930	2.2010
C12	3.4528	2.4636	2.7842	1.3783	4.8246	5.4993	5.1167	3.8476	2.9107	2.4711	1.4299		5.5654	6.5874	6.0208	4.0181	4.0026	3.4496	2.1808	1.0920
H13	2.1796	3.2652	3.4711	4.2379	1.0920	2.2010	3.4573	4.0026	4.0181	5.4058	6.0276	5.5654		2.5225	4.3434	5.0943	3.8863	6.1785	7.1187	6.4074
H14	3.3711	4.8800	3.8575	5.2278	2.1808	1.0930	2.1492	3.4496	6.0208	7.2485	7.4810	6.5874	2.5225		2.4542	4.3434	6.1785	8.1853	8.5453	7.1187
H15	3.8575	5.2278	3.3711	4.8800	3.4496	2.1492	1.0930	2.1808	6.5874	7.4810	7.2485	6.0208	4.3434	2.4542		2.5225	7.1187	8.5453	8.1853	6.1785
H16	3.4711	4.2379	2.1796	3.2652	4.0026	3.4573	2.2010	1.0920	5.5654	6.0276	5.4058	4.0181	5.0943	4.3434	2.5225		6.4074	7.1187	6.1785	3.8863
H17	3.2652	2.1796	4.2379	3.4711	4.0181	5.4058	6.0276	5.5654	1.0920	2.2010	3.4573	4.0026	3.8863	6.1785	7.1187	6.4074		2.5225	4.3434	5.0943
H18	4.8800	3.3711	5.2278	3.8575	6.0208	7.2485	7.4810	6.5874	2.1808	1.0930	2.1492	3.4496	6.1785	8.1853	8.5453	7.1187	2.5225		2.4542	4.3434
H19	5.2278	3.8575	4.8800	3.3711	6.5874	7.4810	7.2485	6.0208	3.4496	2.1492	1.0930	2.1808	7.1187	8.5453	8.1853	6.1785	4.3434	2.4542		2.5225
H20	4.2379	3.4711	3.2652	2.1796	5.5654	6.0276	5.4058	4.0181	4.0026	3.4573	2.2010	1.0920	6.4074	7.1187	6.1785	3.8863	5.0943	4.3434	2.5225

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	147.570
C1	C3	C4	90.000	C1	C3	C8	122.430
C1	C5	C6	115.573	C1	C5	H13	123.443
C2	C1	C3	90.000	C2	C1	C5	147.570
C2	C4	C3	90.000	C2	C4	C12	122.430
C2	C9	C10	115.573	C2	C9	H17	123.443
C3	C1	C5	122.430	C3	C4	C12	147.570
C3	C8	C7	115.573	C3	C8	H16	123.443
C4	C2	C9	122.430	C4	C3	C8	147.570
C4	C12	C11	115.573	C4	C12	H20	123.443
C5	C6	C7	121.997	C5	C6	H14	119.032
C6	C5	H13	120.984	C6	C7	C8	121.997
C6	C7	H15	118.971	C7	C6	H14	118.971
C7	C8	H16	120.984	C8	C7	H15	119.032
C9	C10	C11	121.997	C9	C10	H18	119.032
C10	C9	H17	120.984	C10	C11	C12	121.997
C10	C11	H19	118.971	C11	C10	H18	118.971
C11	C12	H20	120.984	C12	C11	H19	119.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)