CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/TZVP

	hartrees
Energy at 0K	-461.000722
Energy at 298.15K
HF Energy	-459.140570
Nuclear repulsion energy	591.707949

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3052	0.00
2	A_g	3252	3036	0.00
3	A_g	1749	1633	0.00
4	A_g	1528	1427	0.00
5	A_g	1462	1365	0.00
6	A_g	1211	1130	0.00
7	A_g	1141	1065	0.00
8	A_g	1020	953	0.00
9	A_g	793	741	0.00
10	A_g	403	377	0.00
11	A_u	750	700	0.00
12	A_u	712	665	0.00
13	A_u	119	111	0.00
14	A_u	1061i	991i	0.00
15	A_u	2597i	2425i	0.00
16	B_1g	794	741	0.00
17	B_1g	700	654	0.00
18	B_1g	233i	217i	0.00
19	B_1g	1629i	1521i	0.00
20	B_1u	3268	3051	30.08
21	B_1u	3252	3036	18.33
22	B_1u	1677	1566	0.36
23	B_1u	1492	1393	37.98
24	B_1u	1280	1195	20.88
25	B_1u	1183	1104	23.56
26	B_1u	1067	996	0.10
27	B_1u	983	918	37.80
28	B_1u	634	592	2.73
29	B_2g	649	606	0.00
30	B_2g	620	579	0.00
31	B_2g	207	193	0.00
32	B_2g	545i	509i	0.00
33	B_2u	3263	3047	38.15
34	B_2u	3238	3023	0.66
35	B_2u	1689	1577	1.04
36	B_2u	1506	1406	6.07
37	B_2u	1321	1233	2.17
38	B_2u	1165	1088	11.11
39	B_2u	1086	1014	0.36
40	B_2u	743	693	0.59
41	B_2u	213	199	0.63
42	B_3g	3262	3046	0.00
43	B_3g	3238	3023	0.00
44	B_3g	1694	1582	0.00
45	B_3g	1509	1409	0.00
46	B_3g	1333	1245	0.00
47	B_3g	1129	1054	0.00
48	B_3g	994	928	0.00
49	B_3g	614	573	0.00
50	B_3g	568	531	0.00
51	B_3u	674	629	161.59
52	B_3u	639	596	0.93
53	B_3u	121	113	2.37
54	B_3u	214i	199i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29466.1 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 27512.5 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 MP3=FULL/TZVP

A	B	C
0.09432	0.02255	0.01820

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.755
C2	0.710	-0.755
C3	-0.710	0.755
C4	-0.710	-0.755
C5	1.443	1.907
C6	0.691	3.111
C7	-0.691	3.111
C8	-1.443	1.907
C9	1.443	-1.907
C10	0.691	-3.111
C11	-0.691	-3.111
C12	-1.443	-1.907
H13	2.523	1.927
H14	1.215	4.056
H15	-1.215	4.056
H16	-2.523	1.927
H17	2.523	-1.927
H18	1.215	-4.056
H19	-1.215	-4.056
H20	-2.523	-1.927

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		1.5102	1.4207	2.0735	1.3651	2.3555	2.7410	2.4421	2.7610	3.8657	4.1120	3.4240	2.1582	3.3390	3.8211	3.4389	3.2369	4.8373	5.1818	4.2007
C2	1.5102		2.0735	1.4207	2.7610	3.8657	4.1120	3.4240	1.3651	2.3555	2.7410	2.4421	3.2369	4.8373	5.1818	4.2007	2.1582	3.3390	3.8211	3.4389
C3	1.4207	2.0735		1.5102	2.4421	2.7410	2.3555	1.3651	3.4240	4.1120	3.8657	2.7610	3.4389	3.8211	3.3390	2.1582	4.2007	5.1818	4.8373	3.2369
C4	2.0735	1.4207	1.5102		3.4240	4.1120	3.8657	2.7610	2.4421	2.7410	2.3555	1.3651	4.2007	5.1818	4.8373	3.2369	3.4389	3.8211	3.3390	2.1582
C5	1.3651	2.7610	2.4421	3.4240		1.4191	2.4504	2.8861	3.8138	5.0735	5.4526	4.7828	1.0798	2.1609	3.4180	3.9658	3.9829	5.9670	6.5283	5.5159
C6	2.3555	3.8657	2.7410	4.1120	1.4191		1.3827	2.4504	5.0735	6.2211	6.3729	5.4526	2.1806	1.0805	2.1278	3.4251	5.3600	7.1854	7.4155	5.9755
C7	2.7410	4.1120	2.3555	3.8657	2.4504	1.3827		1.4191	5.4526	6.3729	6.2211	5.0735	3.4251	2.1278	1.0805	2.1806	5.9755	7.4155	7.1854	5.3600
C8	2.4421	3.4240	1.3651	2.7610	2.8861	2.4504	1.4191		4.7828	5.4526	5.0735	3.8138	3.9658	3.4180	2.1609	1.0798	5.5159	6.5283	5.9670	3.9829
C9	2.7610	1.3651	3.4240	2.4421	3.8138	5.0735	5.4526	4.7828		1.4191	2.4504	2.8861	3.9829	5.9670	6.5283	5.5159	1.0798	2.1609	3.4180	3.9658
C10	3.8657	2.3555	4.1120	2.7410	5.0735	6.2211	6.3729	5.4526	1.4191		1.3827	2.4504	5.3600	7.1854	7.4155	5.9755	2.1806	1.0805	2.1278	3.4251
C11	4.1120	2.7410	3.8657	2.3555	5.4526	6.3729	6.2211	5.0735	2.4504	1.3827		1.4191	5.9755	7.4155	7.1854	5.3600	3.4251	2.1278	1.0805	2.1806
C12	3.4240	2.4421	2.7610	1.3651	4.7828	5.4526	5.0735	3.8138	2.8861	2.4504	1.4191		5.5159	6.5283	5.9670	3.9829	3.9658	3.4180	2.1609	1.0798
H13	2.1582	3.2369	3.4389	4.2007	1.0798	2.1806	3.4251	3.9658	3.9829	5.3600	5.9755	5.5159		2.4984	4.3014	5.0454	3.8538	6.1239	7.0542	6.3489
H14	3.3390	4.8373	3.8211	5.1818	2.1609	1.0805	2.1278	3.4180	5.9670	7.1854	7.4155	6.5283	2.4984		2.4299	4.3014	6.1239	8.1115	8.4676	7.0542
H15	3.8211	5.1818	3.3390	4.8373	3.4180	2.1278	1.0805	2.1609	6.5283	7.4155	7.1854	5.9670	4.3014	2.4299		2.4984	7.0542	8.4676	8.1115	6.1239
H16	3.4389	4.2007	2.1582	3.2369	3.9658	3.4251	2.1806	1.0798	5.5159	5.9755	5.3600	3.9829	5.0454	4.3014	2.4984		6.3489	7.0542	6.1239	3.8538
H17	3.2369	2.1582	4.2007	3.4389	3.9829	5.3600	5.9755	5.5159	1.0798	2.1806	3.4251	3.9658	3.8538	6.1239	7.0542	6.3489		2.4984	4.3014	5.0454
H18	4.8373	3.3390	5.1818	3.8211	5.9670	7.1854	7.4155	6.5283	2.1609	1.0805	2.1278	3.4180	6.1239	8.1115	8.4676	7.0542	2.4984		2.4299	4.3014
H19	5.1818	3.8211	4.8373	3.3390	6.5283	7.4155	7.1854	5.9670	3.4180	2.1278	1.0805	2.1609	7.0542	8.4676	8.1115	6.1239	4.3014	2.4299		2.4984
H20	4.2007	3.4389	3.2369	2.1582	5.5159	5.9755	5.3600	3.9829	3.9658	3.4251	2.1806	1.0798	6.3489	7.0542	6.1239	3.8538	5.0454	4.3014	2.4984

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	147.537
C1	C3	C4	90.000	C1	C3	C8	122.463
C1	C5	C6	115.551	C1	C5	H13	123.524
C2	C1	C3	90.000	C2	C1	C5	147.537
C2	C4	C3	90.000	C2	C4	C12	122.463
C2	C9	C10	115.551	C2	C9	H17	123.524
C3	C1	C5	122.463	C3	C4	C12	147.537
C3	C8	C7	115.551	C3	C8	H16	123.524
C4	C2	C9	122.463	C4	C3	C8	147.537
C4	C12	C11	115.551	C4	C12	H20	123.524
C5	C6	C7	121.986	C5	C6	H14	119.029
C6	C5	H13	120.925	C6	C7	C8	121.986
C6	C7	H15	118.986	C7	C6	H14	118.986
C7	C8	H16	120.925	C8	C7	H15	119.029
C9	C10	C11	121.986	C9	C10	H18	119.029
C10	C9	H17	120.925	C10	C11	C12	121.986
C10	C11	H19	118.986	C11	C10	H18	118.986
C11	C12	H20	120.925	C12	C11	H19	119.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP3=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)