CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-453.417595
Energy at 298.15K	-453.425748
HF Energy	-453.417595
Nuclear repulsion energy	592.528621

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3741	3055	0.00
2	A_g	3728	3044	0.00
3	A_g	2033	1660	0.00
4	A_g	1724	1408	0.00
5	A_g	1659	1355	0.00
6	A_g	1362	1112	0.00
7	A_g	1255	1025	0.00
8	A_g	1109	906	0.00
9	A_g	890	726	0.00
10	A_g	456	372	0.00
11	A_u	1195	976	0.00
12	A_u	1084	885	0.00
13	A_u	952	778	0.00
14	A_u	682	557	0.00
15	A_u	172	141	0.00
16	B_1g	1195	976	0.00
17	B_1g	1071	875	0.00
18	B_1g	843	688	0.00
19	B_1g	527	430	0.00
20	B_1u	3741	3054	18.35
21	B_1u	3728	3044	0.60
22	B_1u	1952	1594	1.39
23	B_1u	1711	1397	68.53
24	B_1u	1394	1139	1.62
25	B_1u	1297	1059	28.05
26	B_1u	1220	996	12.41
27	B_1u	1029	841	25.82
28	B_1u	707	577	3.07
29	B_2g	1132	924	0.00
30	B_2g	916	748	0.00
31	B_2g	494	404	0.00
32	B_2g	378	309	0.00
33	B_2u	3734	3049	27.14
34	B_2u	3711	3030	1.41
35	B_2u	1981	1618	0.65
36	B_2u	1727	1410	16.07
37	B_2u	1508	1232	0.12
38	B_2u	1316	1075	4.78
39	B_2u	1227	1002	5.64
40	B_2u	846	690	0.00
41	B_2u	247	202	0.05
42	B_3g	3733	3048	0.00
43	B_3g	3708	3028	0.00
44	B_3g	1955	1597	0.00
45	B_3g	1728	1411	0.00
46	B_3g	1515	1237	0.00
47	B_3g	1266	1034	0.00
48	B_3g	1139	930	0.00
49	B_3g	693	566	0.00
50	B_3g	663	542	0.00
51	B_3u	1122	916	3.75
52	B_3u	896	731	33.90
53	B_3u	439	358	0.65
54	B_3u	126	103	0.64

Unscaled Zero Point Vibrational Energy (zpe) 40329.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 32928.8 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 HF/STO-3G

A	B	C
0.09486	0.02259	0.01824

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

Geometric Data calculated at HF/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.758
C2	0.713	-0.758
C3	-0.713	0.758
C4	-0.713	-0.758
C5	1.438	1.900
C6	0.684	3.110
C7	-0.684	3.110
C8	-1.438	1.900
C9	1.438	-1.900
C10	0.684	-3.110
C11	-0.684	-3.110
C12	-1.438	-1.900
H13	2.520	1.929
H14	1.215	4.053
H15	-1.215	4.053
H16	-2.520	1.929
H17	2.520	-1.929
H18	1.215	-4.053
H19	-1.215	-4.053
H20	-2.520	-1.929

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		1.5156	1.4262	2.0811	1.3532	2.3520	2.7353	2.4361	2.7552	3.8675	4.1119	3.4197	2.1537	3.3335	3.8181	3.4392	3.2382	4.8372	5.1830	4.2042
C2	1.5156		2.0811	1.4262	2.7552	3.8675	4.1119	3.4197	1.3532	2.3520	2.7353	2.4361	3.2382	4.8372	5.1830	4.2042	2.1537	3.3335	3.8181	3.4392
C3	1.4262	2.0811		1.5156	2.4361	2.7353	2.3520	1.3532	3.4197	4.1119	3.8675	2.7552	3.4392	3.8181	3.3335	2.1537	4.2042	5.1830	4.8372	3.2382
C4	2.0811	1.4262	1.5156		3.4197	4.1119	3.8675	2.7552	2.4361	2.7353	2.3520	1.3532	4.2042	5.1830	4.8372	3.2382	3.4392	3.8181	3.3335	2.1537
C5	1.3532	2.7552	2.4361	3.4197		1.4256	2.4425	2.8769	3.8005	5.0664	5.4407	4.7665	1.0824	2.1647	3.4170	3.9590	3.9793	5.9578	6.5180	5.5079
C6	2.3520	3.8675	2.7353	4.1119	1.4256		1.3672	2.4425	5.0664	6.2193	6.3678	5.4407	2.1835	1.0829	2.1200	3.4146	5.3631	7.1826	7.4103	5.9712
C7	2.7353	4.1119	2.3520	3.8675	2.4425	1.3672		1.4256	5.4407	6.3678	6.2193	5.0664	3.4146	2.1200	1.0829	2.1835	5.9712	7.4103	7.1826	5.3631
C8	2.4361	3.4197	1.3532	2.7552	2.8769	2.4425	1.4256		4.7665	5.4407	5.0664	3.8005	3.9590	3.4170	2.1647	1.0824	5.5079	6.5180	5.9578	3.9793
C9	2.7552	1.3532	3.4197	2.4361	3.8005	5.0664	5.4407	4.7665		1.4256	2.4425	2.8769	3.9793	5.9578	6.5180	5.5079	1.0824	2.1647	3.4170	3.9590
C10	3.8675	2.3520	4.1119	2.7353	5.0664	6.2193	6.3678	5.4407	1.4256		1.3672	2.4425	5.3631	7.1826	7.4103	5.9712	2.1835	1.0829	2.1200	3.4146
C11	4.1119	2.7353	3.8675	2.3520	5.4407	6.3678	6.2193	5.0664	2.4425	1.3672		1.4256	5.9712	7.4103	7.1826	5.3631	3.4146	2.1200	1.0829	2.1835
C12	3.4197	2.4361	2.7552	1.3532	4.7665	5.4407	5.0664	3.8005	2.8769	2.4425	1.4256		5.5079	6.5180	5.9578	3.9793	3.9590	3.4170	2.1647	1.0824
H13	2.1537	3.2382	3.4392	4.2042	1.0824	2.1835	3.4146	3.9590	3.9793	5.3631	5.9712	5.5079		2.4934	4.2971	5.0409	3.8582	6.1232	7.0528	6.3480
H14	3.3335	4.8372	3.8181	5.1830	2.1647	1.0829	2.1200	3.4170	5.9578	7.1826	7.4103	6.5180	2.4934		2.4296	4.2971	6.1232	8.1067	8.4629	7.0528
H15	3.8181	5.1830	3.3335	4.8372	3.4170	2.1200	1.0829	2.1647	6.5180	7.4103	7.1826	5.9578	4.2971	2.4296		2.4934	7.0528	8.4629	8.1067	6.1232
H16	3.4392	4.2042	2.1537	3.2382	3.9590	3.4146	2.1835	1.0824	5.5079	5.9712	5.3631	3.9793	5.0409	4.2971	2.4934		6.3480	7.0528	6.1232	3.8582
H17	3.2382	2.1537	4.2042	3.4392	3.9793	5.3631	5.9712	5.5079	1.0824	2.1835	3.4146	3.9590	3.8582	6.1232	7.0528	6.3480		2.4934	4.2971	5.0409
H18	4.8372	3.3335	5.1830	3.8181	5.9578	7.1826	7.4103	6.5180	2.1647	1.0829	2.1200	3.4170	6.1232	8.1067	8.4629	7.0528	2.4934		2.4296	4.2971
H19	5.1830	3.8181	4.8372	3.3335	6.5180	7.4103	7.1826	5.9578	3.4170	2.1200	1.0829	2.1647	7.0528	8.4629	8.1067	6.1232	4.2971	2.4296		2.4934
H20	4.2042	3.4392	3.2382	2.1537	5.5079	5.9712	5.3631	3.9793	3.9590	3.4146	2.1835	1.0824	6.3480	7.0528	6.1232	3.8582	5.0409	4.2971	2.4934

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	147.590
C1	C3	C4	90.000	C1	C3	C8	122.410
C1	C5	C6	115.620	C1	C5	H13	123.938
C2	C1	C3	90.000	C2	C1	C5	147.590
C2	C4	C3	90.000	C2	C4	C12	122.410
C2	C9	C10	115.620	C2	C9	H17	123.938
C3	C1	C5	122.410	C3	C4	C12	147.590
C3	C8	C7	115.620	C3	C8	H16	123.938
C4	C2	C9	122.410	C4	C3	C8	147.590
C4	C12	C11	115.620	C4	C12	H20	123.938
C5	C6	C7	121.970	C5	C6	H14	118.654
C6	C5	H13	120.442	C6	C7	C8	121.970
C6	C7	H15	119.376	C7	C6	H14	119.376
C7	C8	H16	120.442	C8	C7	H15	118.654
C9	C10	C11	121.970	C9	C10	H18	118.654
C10	C9	H17	120.442	C10	C11	C12	121.970
C10	C11	H19	119.376	C11	C10	H18	119.376
C11	C12	H20	120.442	C12	C11	H19	118.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.003
2	C	0.003
3	C	0.003
4	C	0.003
5	C	-0.074
6	C	-0.059
7	C	-0.059
8	C	-0.074
9	C	-0.074
10	C	-0.059
11	C	-0.059
12	C	-0.074
13	H	0.068
14	H	0.063
15	H	0.063
16	H	0.068
17	H	0.068
18	H	0.063
19	H	0.063
20	H	0.068

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	-66.592	0.000	0.000
y	0.000	-59.742	0.000
z	0.000	0.000	-59.494

Traceless
	x	y	z
x	-6.974	0.000	0.000
y	0.000	3.301	0.000
z	0.000	0.000	3.673

Polar
3z²-r²	7.346
x²-y²	-6.850
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	1.697	0.000	0.000
y	0.000	12.201	0.000
z	0.000	0.000	19.274

<r²> (average value of r²) Å²

<r²>	556.201
(<r²>)^1/2	23.584

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)