CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-461.601785
Energy at 298.15K	-461.609265
HF Energy	-461.601785
Nuclear repulsion energy	589.209395

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	3090	0.00
2	A_g	3112	3075	0.00
3	A_g	1670	1650	0.00
4	A_g	1480	1462	0.00
5	A_g	1393	1376	0.00
6	A_g	1160	1146	0.00
7	A_g	1113	1099	0.00
8	A_g	994	982	0.00
9	A_g	762	753	0.00
10	A_g	391	386	0.00
11	A_u	938	926	0.00
12	A_u	868	857	0.00
13	A_u	797	787	0.00
14	A_u	571	564	0.00
15	A_u	141	140	0.00
16	B_1g	939	927	0.00
17	B_1g	852	841	0.00
18	B_1g	702	694	0.00
19	B_1g	448	443	0.00
20	B_1u	3127	3089	34.84
21	B_1u	3112	3074	10.22
22	B_1u	1586	1567	0.91
23	B_1u	1417	1399	27.18
24	B_1u	1306	1290	23.30
25	B_1u	1151	1137	6.49
26	B_1u	1018	1006	0.03
27	B_1u	978	966	20.23
28	B_1u	606	599	3.77
29	B_2g	900	889	0.00
30	B_2g	729	720	0.00
31	B_2g	421	416	0.00
32	B_2g	307	304	0.00
33	B_2u	3121	3083	43.94
34	B_2u	3101	3063	0.04
35	B_2u	1579	1560	1.80
36	B_2u	1436	1419	4.57
37	B_2u	1255	1240	4.62
38	B_2u	1119	1106	13.56
39	B_2u	1047	1034	0.46
40	B_2u	715	707	0.29
41	B_2u	208	205	0.75
42	B_3g	3120	3083	0.00
43	B_3g	3100	3063	0.00
44	B_3g	1595	1575	0.00
45	B_3g	1437	1420	0.00
46	B_3g	1269	1253	0.00
47	B_3g	1085	1071	0.00
48	B_3g	974	963	0.00
49	B_3g	594	587	0.00
50	B_3g	550	543	0.00
51	B_3u	897	886	7.64
52	B_3u	719	710	130.15
53	B_3u	360	356	2.85
54	B_3u	100	99	2.87

Unscaled Zero Point Vibrational Energy (zpe) 33747.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33338.7 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 PBEPBE/Def2TZVPP

A	B	C
0.09352	0.02237	0.01805

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.714	0.754
C2	0.714	-0.754
C3	-0.714	0.754
C4	-0.714	-0.754
C5	1.449	1.916
C6	0.695	3.124
C7	-0.695	3.124
C8	-1.449	1.916
C9	1.449	-1.916
C10	0.695	-3.124
C11	-0.695	-3.124
C12	-1.449	-1.916
H13	2.539	1.940
H14	1.227	4.076
H15	-1.227	4.076
H16	-2.539	1.940
H17	2.539	-1.940
H18	1.227	-4.076
H19	-1.227	-4.076
H20	-2.539	-1.940

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		1.5086	1.4274	2.0768	1.3746	2.3698	2.7570	2.4546	2.7694	3.8783	4.1263	3.4359	2.1763	3.3616	3.8474	3.4617	3.2541	4.8579	5.2059	4.2233
C2	1.5086		2.0768	1.4274	2.7694	3.8783	4.1263	3.4359	1.3746	2.3698	2.7570	2.4546	3.2541	4.8579	5.2059	4.2233	2.1763	3.3616	3.8474	3.4617
C3	1.4274	2.0768		1.5086	2.4546	2.7570	2.3698	1.3746	3.4359	4.1263	3.8783	2.7694	3.4617	3.8474	3.3616	2.1763	4.2233	5.2059	4.8579	3.2541
C4	2.0768	1.4274	1.5086		3.4359	4.1263	3.8783	2.7694	2.4546	2.7570	2.3698	1.3746	4.2233	5.2059	4.8579	3.2541	3.4617	3.8474	3.3616	2.1763
C5	1.3746	2.7694	2.4546	3.4359		1.4238	2.4610	2.8974	3.8317	5.0958	5.4769	4.8038	1.0902	2.1720	3.4390	3.9874	4.0068	5.9964	6.5625	5.5467
C6	2.3698	3.8783	2.7570	4.1263	1.4238		1.3906	2.4610	5.0958	6.2480	6.4009	5.4769	2.1909	1.0907	2.1451	3.4439	5.3890	7.2201	7.4526	6.0084
C7	2.7570	4.1263	2.3698	3.8783	2.4610	1.3906		1.4238	5.4769	6.4009	6.2480	5.0958	3.4439	2.1451	1.0907	2.1909	6.0084	7.4526	7.2201	5.3890
C8	2.4546	3.4359	1.3746	2.7694	2.8974	2.4610	1.4238		4.8038	5.4769	5.0958	3.8317	3.9874	3.4390	2.1720	1.0902	5.5467	6.5625	5.9964	4.0068
C9	2.7694	1.3746	3.4359	2.4546	3.8317	5.0958	5.4769	4.8038		1.4238	2.4610	2.8974	4.0068	5.9964	6.5625	5.5467	1.0902	2.1720	3.4390	3.9874
C10	3.8783	2.3698	4.1263	2.7570	5.0958	6.2480	6.4009	5.4769	1.4238		1.3906	2.4610	5.3890	7.2201	7.4526	6.0084	2.1909	1.0907	2.1451	3.4439
C11	4.1263	2.7570	3.8783	2.3698	5.4769	6.4009	6.2480	5.0958	2.4610	1.3906		1.4238	6.0084	7.4526	7.2201	5.3890	3.4439	2.1451	1.0907	2.1909
C12	3.4359	2.4546	2.7694	1.3746	4.8038	5.4769	5.0958	3.8317	2.8974	2.4610	1.4238		5.5467	6.5625	5.9964	4.0068	3.9874	3.4390	2.1720	1.0902
H13	2.1763	3.2541	3.4617	4.2233	1.0902	2.1909	3.4439	3.9874	4.0068	5.3890	6.0084	5.5467		2.5072	4.3293	5.0773	3.8798	6.1577	7.0975	6.3900
H14	3.3616	4.8579	3.8474	5.2059	2.1720	1.0907	2.1451	3.4390	5.9964	7.2201	7.4526	6.5625	2.5072		2.4535	4.3293	6.1577	8.1530	8.5141	7.0975
H15	3.8474	5.2059	3.3616	4.8579	3.4390	2.1451	1.0907	2.1720	6.5625	7.4526	7.2201	5.9964	4.3293	2.4535		2.5072	7.0975	8.5141	8.1530	6.1577
H16	3.4617	4.2233	2.1763	3.2541	3.9874	3.4439	2.1909	1.0902	5.5467	6.0084	5.3890	4.0068	5.0773	4.3293	2.5072		6.3900	7.0975	6.1577	3.8798
H17	3.2541	2.1763	4.2233	3.4617	4.0068	5.3890	6.0084	5.5467	1.0902	2.1909	3.4439	3.9874	3.8798	6.1577	7.0975	6.3900		2.5072	4.3293	5.0773
H18	4.8579	3.3616	5.2059	3.8474	5.9964	7.2201	7.4526	6.5625	2.1720	1.0907	2.1451	3.4390	6.1577	8.1530	8.5141	7.0975	2.5072		2.4535	4.3293
H19	5.2059	3.8474	4.8579	3.3616	6.5625	7.4526	7.2201	5.9964	3.4390	2.1451	1.0907	2.1720	7.0975	8.5141	8.1530	6.1577	4.3293	2.4535		2.5072
H20	4.2233	3.4617	3.2541	2.1763	5.5467	6.0084	5.3890	4.0068	3.9874	3.4439	2.1909	1.0902	6.3900	7.0975	6.1577	3.8798	5.0773	4.3293	2.5072

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	147.675
C1	C3	C4	90.000	C1	C3	C8	122.325
C1	C5	C6	115.728	C1	C5	H13	123.589
C2	C1	C3	90.000	C2	C1	C5	147.675
C2	C4	C3	90.000	C2	C4	C12	122.325
C2	C9	C10	115.728	C2	C9	H17	123.589
C3	C1	C5	122.325	C3	C4	C12	147.675
C3	C8	C7	115.728	C3	C8	H16	123.589
C4	C2	C9	122.325	C4	C3	C8	147.675
C4	C12	C11	115.728	C4	C12	H20	123.589
C5	C6	C7	121.947	C5	C6	H14	118.893
C6	C5	H13	120.683	C6	C7	C8	121.947
C6	C7	H15	119.160	C7	C6	H14	119.160
C7	C8	H16	120.683	C8	C7	H15	118.893
C9	C10	C11	121.947	C9	C10	H18	118.893
C10	C9	H17	120.683	C10	C11	C12	121.947
C10	C11	H19	119.160	C11	C10	H18	119.160
C11	C12	H20	120.683	C12	C11	H19	118.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.025
2	C	0.025
3	C	0.025
4	C	0.025
5	C	-0.147
6	C	-0.094
7	C	-0.094
8	C	-0.147
9	C	-0.147
10	C	-0.094
11	C	-0.094
12	C	-0.147
13	H	0.106
14	H	0.110
15	H	0.110
16	H	0.106
17	H	0.106
18	H	0.110
19	H	0.110
20	H	0.106

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.686	0.000	0.000
y	0.000	-61.085	0.000
z	0.000	0.000	-60.925

Traceless
	x	y	z
x	-13.681	0.000	0.000
y	0.000	6.721	0.000
z	0.000	0.000	6.960

Polar
3z²-r²	13.921
x²-y²	-13.601
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.183	0.000	0.000
y	0.000	20.826	0.000
z	0.000	0.000	34.718

<r²> (average value of r²) Å²

<r²>	563.998
(<r²>)^1/2	23.749

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)