CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-461.525299
Energy at 298.15K	-461.533081
HF Energy	-461.525299
Nuclear repulsion energy	591.488223

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3082	0.00
2	A_g	3225	3067	0.00
3	A_g	1751	1665	0.00
4	A_g	1551	1475	0.00
5	A_g	1458	1387	0.00
6	A_g	1206	1147	0.00
7	A_g	1167	1109	0.00
8	A_g	1035	984	0.00
9	A_g	790	751	0.00
10	A_g	406	386	0.00
11	A_u	980	932	0.00
12	A_u	904	860	0.00
13	A_u	817	777	0.00
14	A_u	588	559	0.00
15	A_u	149	141	0.00
16	B_1g	980	932	0.00
17	B_1g	889	846	0.00
18	B_1g	722	686	0.00
19	B_1g	465	443	0.00
20	B_1u	3239	3081	41.70
21	B_1u	3224	3066	17.85
22	B_1u	1674	1592	0.47
23	B_1u	1488	1415	36.11
24	B_1u	1345	1279	34.13
25	B_1u	1196	1137	8.09
26	B_1u	1066	1014	0.07
27	B_1u	1015	966	17.91
28	B_1u	627	596	4.56
29	B_2g	933	887	0.00
30	B_2g	765	728	0.00
31	B_2g	446	425	0.00
32	B_2g	325	310	0.00
33	B_2u	3235	3076	47.49
34	B_2u	3212	3054	0.50
35	B_2u	1673	1591	1.92
36	B_2u	1503	1429	5.96
37	B_2u	1311	1246	3.30
38	B_2u	1165	1108	11.47
39	B_2u	1083	1030	1.13
40	B_2u	741	705	0.47
41	B_2u	217	206	0.79
42	B_3g	3234	3075	0.00
43	B_3g	3211	3054	0.00
44	B_3g	1679	1596	0.00
45	B_3g	1503	1430	0.00
46	B_3g	1320	1255	0.00
47	B_3g	1129	1074	0.00
48	B_3g	1001	951	0.00
49	B_3g	614	584	0.00
50	B_3g	568	541	0.00
51	B_3u	928	882	6.87
52	B_3u	753	716	122.44
53	B_3u	379	361	1.78
54	B_3u	108	103	2.35

Unscaled Zero Point Vibrational Energy (zpe) 35115.8 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 33395.1 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 HSEh1PBE/6-31G*

A	B	C
0.09425	0.02255	0.01819

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.751
C2	0.710	-0.751
C3	-0.710	0.751
C4	-0.710	-0.751
C5	1.442	1.909
C6	0.693	3.110
C7	-0.693	3.110
C8	-1.442	1.909
C9	1.442	-1.909
C10	0.693	-3.110
C11	-0.693	-3.110
C12	-1.442	-1.909
H13	2.528	1.929
H14	1.221	4.060
H15	-1.221	4.060
H16	-2.528	1.929
H17	2.528	-1.929
H18	1.221	-4.060
H19	-1.221	-4.060
H20	-2.528	-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		1.5015	1.4191	2.0659	1.3703	2.3595	2.7450	2.4436	2.7585	3.8609	4.1079	3.4209	2.1670	3.3485	3.8313	3.4454	3.2388	4.8377	5.1837	4.2029
C2	1.5015		2.0659	1.4191	2.7585	3.8609	4.1079	3.4209	1.3703	2.3595	2.7450	2.4436	3.2388	4.8377	5.1837	4.2029	2.1670	3.3485	3.8313	3.4454
C3	1.4191	2.0659		1.5015	2.4436	2.7450	2.3595	1.3703	3.4209	4.1079	3.8609	2.7585	3.4454	3.8313	3.3485	2.1670	4.2029	5.1837	4.8377	3.2388
C4	2.0659	1.4191	1.5015		3.4209	4.1079	3.8609	2.7585	2.4436	2.7450	2.3595	1.3703	4.2029	5.1837	4.8377	3.2388	3.4454	3.8313	3.3485	2.1670
C5	1.3703	2.7585	2.4436	3.4209		1.4157	2.4504	2.8844	3.8174	5.0744	5.4544	4.7847	1.0860	2.1624	3.4238	3.9703	3.9887	5.9726	6.5360	5.5221
C6	2.3595	3.8609	2.7450	4.1079	1.4157		1.3868	2.4504	5.0744	6.2203	6.3730	5.4544	2.1818	1.0866	2.1374	3.4311	5.3630	7.1894	7.4213	5.9811
C7	2.7450	4.1079	2.3595	3.8609	2.4504	1.3868		1.4157	5.4544	6.3730	6.2203	5.0744	3.4311	2.1374	1.0866	2.1818	5.9811	7.4213	7.1894	5.3630
C8	2.4436	3.4209	1.3703	2.7585	2.8844	2.4504	1.4157		4.7847	5.4544	5.0744	3.8174	3.9703	3.4238	2.1624	1.0860	5.5221	6.5360	5.9726	3.9887
C9	2.7585	1.3703	3.4209	2.4436	3.8174	5.0744	5.4544	4.7847		1.4157	2.4504	2.8844	3.9887	5.9726	6.5360	5.5221	1.0860	2.1624	3.4238	3.9703
C10	3.8609	2.3595	4.1079	2.7450	5.0744	6.2203	6.3730	5.4544	1.4157		1.3868	2.4504	5.3630	7.1894	7.4213	5.9811	2.1818	1.0866	2.1374	3.4311
C11	4.1079	2.7450	3.8609	2.3595	5.4544	6.3730	6.2203	5.0744	2.4504	1.3868		1.4157	5.9811	7.4213	7.1894	5.3630	3.4311	2.1374	1.0866	2.1818
C12	3.4209	2.4436	2.7585	1.3703	4.7847	5.4544	5.0744	3.8174	2.8844	2.4504	1.4157		5.5221	6.5360	5.9726	3.9887	3.9703	3.4238	2.1624	1.0860
H13	2.1670	3.2388	3.4454	4.2029	1.0860	2.1818	3.4311	3.9703	3.9887	5.3630	5.9811	5.5221		2.4993	4.3126	5.0561	3.8586	6.1300	7.0660	6.3603
H14	3.3485	4.8377	3.8313	5.1837	2.1624	1.0866	2.1374	3.4238	5.9726	7.1894	7.4213	6.5360	2.4993		2.4429	4.3126	6.1300	8.1197	8.4792	7.0660
H15	3.8313	5.1837	3.3485	4.8377	3.4238	2.1374	1.0866	2.1624	6.5360	7.4213	7.1894	5.9726	4.3126	2.4429		2.4993	7.0660	8.4792	8.1197	6.1300
H16	3.4454	4.2029	2.1670	3.2388	3.9703	3.4311	2.1818	1.0860	5.5221	5.9811	5.3630	3.9887	5.0561	4.3126	2.4993		6.3603	7.0660	6.1300	3.8586
H17	3.2388	2.1670	4.2029	3.4454	3.9887	5.3630	5.9811	5.5221	1.0860	2.1818	3.4311	3.9703	3.8586	6.1300	7.0660	6.3603		2.4993	4.3126	5.0561
H18	4.8377	3.3485	5.1837	3.8313	5.9726	7.1894	7.4213	6.5360	2.1624	1.0866	2.1374	3.4238	6.1300	8.1197	8.4792	7.0660	2.4993		2.4429	4.3126
H19	5.1837	3.8313	4.8377	3.3485	6.5360	7.4213	7.1894	5.9726	3.4238	2.1374	1.0866	2.1624	7.0660	8.4792	8.1197	6.1300	4.3126	2.4429		2.4993
H20	4.2029	3.4454	3.2388	2.1670	5.5221	5.9811	5.3630	3.9887	3.9703	3.4311	2.1818	1.0860	6.3603	7.0660	6.1300	3.8586	5.0561	4.3126	2.4993

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	147.678
C1	C3	C4	90.000	C1	C3	C8	122.322
C1	C5	C6	115.744	C1	C5	H13	123.407
C2	C1	C3	90.000	C2	C1	C5	147.678
C2	C4	C3	90.000	C2	C4	C12	122.322
C2	C9	C10	115.744	C2	C9	H17	123.407
C3	C1	C5	122.322	C3	C4	C12	147.678
C3	C8	C7	115.744	C3	C8	H16	123.407
C4	C2	C9	122.322	C4	C3	C8	147.678
C4	C12	C11	115.744	C4	C12	H20	123.407
C5	C6	C7	121.934	C5	C6	H14	118.991
C6	C5	H13	120.849	C6	C7	C8	121.934
C6	C7	H15	119.076	C7	C6	H14	119.076
C7	C8	H16	120.849	C8	C7	H15	118.991
C9	C10	C11	121.934	C9	C10	H18	118.991
C10	C9	H17	120.849	C10	C11	C12	121.934
C10	C11	H19	119.076	C11	C10	H18	119.076
C11	C12	H20	120.849	C12	C11	H19	118.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.083
2	C	0.083
3	C	0.083
4	C	0.083
5	C	-0.251
6	C	-0.175
7	C	-0.175
8	C	-0.251
9	C	-0.251
10	C	-0.175
11	C	-0.175
12	C	-0.251
13	H	0.175
14	H	0.167
15	H	0.167
16	H	0.175
17	H	0.175
18	H	0.167
19	H	0.167
20	H	0.175

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	-73.408	0.000	0.000
y	0.000	-59.103	0.000
z	0.000	0.000	-58.302

Traceless
	x	y	z
x	-14.706	0.000	0.000
y	0.000	6.752	0.000
z	0.000	0.000	7.954

Polar
3z²-r²	15.908
x²-y²	-14.306
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	5.759	0.000	0.000
y	0.000	18.490	0.000
z	0.000	0.000	30.498

<r²> (average value of r²) Å²

<r²>	558.736
(<r²>)^1/2	23.638

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)