CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-461.543291
Energy at 298.15K	-461.550759
HF Energy	-461.543291
Nuclear repulsion energy	588.182005

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3129	3100	0.00
2	A_g	3113	3085	0.00
3	A_g	1675	1659	0.00
4	A_g	1483	1469	0.00
5	A_g	1389	1376	0.00
6	A_g	1160	1150	0.00
7	A_g	1112	1102	0.00
8	A_g	994	985	0.00
9	A_g	762	755	0.00
10	A_g	391	388	0.00
11	A_u	938	929	0.00
12	A_u	858	850	0.00
13	A_u	773	766	0.00
14	A_u	566	561	0.00
15	A_u	140	139	0.00
16	B_1g	939	930	0.00
17	B_1g	846	838	0.00
18	B_1g	695	689	0.00
19	B_1g	444	440	0.00
20	B_1u	3128	3099	40.10
21	B_1u	3112	3084	13.58
22	B_1u	1588	1573	1.27
23	B_1u	1414	1401	29.37
24	B_1u	1307	1295	24.15
25	B_1u	1151	1141	5.66
26	B_1u	1018	1009	0.22
27	B_1u	977	968	18.11
28	B_1u	606	601	3.99
29	B_2g	893	885	0.00
30	B_2g	727	720	0.00
31	B_2g	417	413	0.00
32	B_2g	308	305	0.00
33	B_2u	3122	3093	49.56
34	B_2u	3101	3073	0.12
35	B_2u	1582	1568	1.97
36	B_2u	1434	1421	5.17
37	B_2u	1252	1240	4.97
38	B_2u	1118	1108	13.18
39	B_2u	1044	1034	0.66
40	B_2u	715	708	0.41
41	B_2u	209	207	0.82
42	B_3g	3121	3093	0.00
43	B_3g	3101	3072	0.00
44	B_3g	1597	1582	0.00
45	B_3g	1435	1422	0.00
46	B_3g	1265	1253	0.00
47	B_3g	1085	1075	0.00
48	B_3g	970	961	0.00
49	B_3g	593	588	0.00
50	B_3g	551	546	0.00
51	B_3u	890	882	6.10
52	B_3u	717	710	134.66
53	B_3u	359	356	3.07
54	B_3u	101	100	3.19

Unscaled Zero Point Vibrational Energy (zpe) 33703.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33397.0 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/6-311G**

A	B	C
0.09317	0.02230	0.01799

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

Geometric Data calculated at PBEPBE/6-311G**

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	1.450	1.920
C6	0.697	3.127
C7	-0.697	3.127
C8	-1.450	1.920
C9	1.450	-1.920
C10	0.697	-3.127
C11	-0.697	-3.127
C12	-1.450	-1.920
H13	2.542	1.941
H14	1.227	4.083
H15	-1.227	4.083
H16	-2.542	1.941
H17	2.542	-1.941
H18	1.227	-4.083
H19	-1.227	-4.083
H20	-2.542	-1.941

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		1.5084	1.4287	2.0776	1.3787	2.3729	2.7611	2.4587	2.7737	3.8813	4.1300	3.4405	2.1792	3.3677	3.8533	3.4660	3.2564	4.8639	5.2119	4.2270
C2	1.5084		2.0776	1.4287	2.7737	3.8813	4.1300	3.4405	1.3787	2.3729	2.7611	2.4587	3.2564	4.8639	5.2119	4.2270	2.1792	3.3677	3.8533	3.4660
C3	1.4287	2.0776		1.5084	2.4587	2.7611	2.3729	1.3787	3.4405	4.1300	3.8813	2.7737	3.4660	3.8533	3.3677	2.1792	4.2270	5.2119	4.8639	3.2564
C4	2.0776	1.4287	1.5084		3.4405	4.1300	3.8813	2.7737	2.4587	2.7611	2.3729	1.3787	4.2270	5.2119	4.8639	3.2564	3.4660	3.8533	3.3677	2.1792
C5	1.3787	2.7737	2.4587	3.4405		1.4226	2.4637	2.9007	3.8401	5.1029	5.4851	4.8125	1.0920	2.1740	3.4418	3.9925	4.0123	6.0068	6.5728	5.5539
C6	2.3729	3.8813	2.7611	4.1300	1.4226		1.3949	2.4637	5.1029	6.2541	6.4077	5.4851	2.1932	1.0926	2.1489	3.4500	5.3931	7.2291	7.4621	6.0148
C7	2.7611	4.1300	2.3729	3.8813	2.4637	1.3949		1.4226	5.4851	6.4077	6.2541	5.1029	3.4500	2.1489	1.0926	2.1932	6.0148	7.4621	7.2291	5.3931
C8	2.4587	3.4405	1.3787	2.7737	2.9007	2.4637	1.4226		4.8125	5.4851	5.1029	3.8401	3.9925	3.4418	2.1740	1.0920	5.5539	6.5728	6.0068	4.0123
C9	2.7737	1.3787	3.4405	2.4587	3.8401	5.1029	5.4851	4.8125		1.4226	2.4637	2.9007	4.0123	6.0068	6.5728	5.5539	1.0920	2.1740	3.4418	3.9925
C10	3.8813	2.3729	4.1300	2.7611	5.1029	6.2541	6.4077	5.4851	1.4226		1.3949	2.4637	5.3931	7.2291	7.4621	6.0148	2.1932	1.0926	2.1489	3.4500
C11	4.1300	2.7611	3.8813	2.3729	5.4851	6.4077	6.2541	5.1029	2.4637	1.3949		1.4226	6.0148	7.4621	7.2291	5.3931	3.4500	2.1489	1.0926	2.1932
C12	3.4405	2.4587	2.7737	1.3787	4.8125	5.4851	5.1029	3.8401	2.9007	2.4637	1.4226		5.5539	6.5728	6.0068	4.0123	3.9925	3.4418	2.1740	1.0920
H13	2.1792	3.2564	3.4660	4.2270	1.0920	2.1932	3.4500	3.9925	4.0123	5.3931	6.0148	5.5539		2.5132	4.3354	5.0843	3.8816	6.1652	7.1056	6.3967
H14	3.3677	4.8639	3.8533	5.2119	2.1740	1.0926	2.1489	3.4418	6.0068	7.2291	7.4621	6.5728	2.5132		2.4545	4.3354	6.1652	8.1652	8.5261	7.1056
H15	3.8533	5.2119	3.3677	4.8639	3.4418	2.1489	1.0926	2.1740	6.5728	7.4621	7.2291	6.0068	4.3354	2.4545		2.5132	7.1056	8.5261	8.1652	6.1652
H16	3.4660	4.2270	2.1792	3.2564	3.9925	3.4500	2.1932	1.0920	5.5539	6.0148	5.3931	4.0123	5.0843	4.3354	2.5132		6.3967	7.1056	6.1652	3.8816
H17	3.2564	2.1792	4.2270	3.4660	4.0123	5.3931	6.0148	5.5539	1.0920	2.1932	3.4500	3.9925	3.8816	6.1652	7.1056	6.3967		2.5132	4.3354	5.0843
H18	4.8639	3.3677	5.2119	3.8533	6.0068	7.2291	7.4621	6.5728	2.1740	1.0926	2.1489	3.4418	6.1652	8.1652	8.5261	7.1056	2.5132		2.4545	4.3354
H19	5.2119	3.8533	4.8639	3.3677	6.5728	7.4621	7.2291	6.0068	3.4418	2.1489	1.0926	2.1740	7.1056	8.5261	8.1652	6.1652	4.3354	2.4545		2.5132
H20	4.2270	3.4660	3.2564	2.1792	5.5539	6.0148	5.3931	4.0123	3.9925	3.4500	2.1932	1.0920	6.3967	7.1056	6.1652	3.8816	5.0843	4.3354	2.5132

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	147.736
C1	C3	C4	90.000	C1	C3	C8	122.264
C1	C5	C6	115.782	C1	C5	H13	123.354
C2	C1	C3	90.000	C2	C1	C5	147.736
C2	C4	C3	90.000	C2	C4	C12	122.264
C2	C9	C10	115.782	C2	C9	H17	123.354
C3	C1	C5	122.264	C3	C4	C12	147.736
C3	C8	C7	115.782	C3	C8	H16	123.354
C4	C2	C9	122.264	C4	C3	C8	147.736
C4	C12	C11	115.782	C4	C12	H20	123.354
C5	C6	C7	121.954	C5	C6	H14	119.039
C6	C5	H13	120.864	C6	C7	C8	121.954
C6	C7	H15	119.006	C7	C6	H14	119.006
C7	C8	H16	120.864	C8	C7	H15	119.039
C9	C10	C11	121.954	C9	C10	H18	119.039
C10	C9	H17	120.864	C10	C11	C12	121.954
C10	C11	H19	119.006	C11	C10	H18	119.006
C11	C12	H20	120.864	C12	C11	H19	119.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.018
2	C	-0.018
3	C	-0.018
4	C	-0.018
5	C	-0.070
6	C	-0.101
7	C	-0.101
8	C	-0.070
9	C	-0.070
10	C	-0.101
11	C	-0.101
12	C	-0.070
13	H	0.089
14	H	0.100
15	H	0.100
16	H	0.089
17	H	0.089
18	H	0.100
19	H	0.100
20	H	0.089

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	-74.811	0.000	0.000
y	0.000	-60.452	0.000
z	0.000	0.000	-59.722

Traceless
	x	y	z
x	-14.724	0.000	0.000
y	0.000	6.814	0.000
z	0.000	0.000	7.909

Polar
3z²-r²	15.819
x²-y²	-14.358
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	7.517	0.000	0.000
y	0.000	19.923	0.000
z	0.000	0.000	33.476

<r²> (average value of r²) Å²

<r²>	565.420
(<r²>)^1/2	23.779

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)