CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-456.335377
Energy at 298.15K	-456.342691
HF Energy	-456.335377
Nuclear repulsion energy	586.132016

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3523	3096	0.00
2	A_g	3509	3084	0.00
3	A_g	1871	1644	0.00
4	A_g	1618	1422	0.00
5	A_g	1540	1354	0.00
6	A_g	1266	1113	0.00
7	A_g	1209	1062	0.00
8	A_g	1081	950	0.00
9	A_g	821	722	0.00
10	A_g	420	369	0.00
11	A_u	1061	933	0.00
12	A_u	955	840	0.00
13	A_u	847	745	0.00
14	A_u	616	542	0.00
15	A_u	157	138	0.00
16	B_1g	1062	933	0.00
17	B_1g	946	831	0.00
18	B_1g	759	667	0.00
19	B_1g	475	418	0.00
20	B_1u	3522	3096	27.81
21	B_1u	3509	3084	0.70
22	B_1u	1778	1563	0.01
23	B_1u	1576	1385	58.91
24	B_1u	1347	1184	23.47
25	B_1u	1257	1105	13.28
26	B_1u	1124	988	0.91
27	B_1u	1059	931	1.88
28	B_1u	652	573	3.78
29	B_2g	1005	884	0.00
30	B_2g	813	715	0.00
31	B_2g	446	392	0.00
32	B_2g	338	297	0.00
33	B_2u	3516	3090	32.76
34	B_2u	3496	3072	0.70
35	B_2u	1779	1564	0.07
36	B_2u	1600	1406	18.75
37	B_2u	1386	1218	1.36
38	B_2u	1221	1074	5.56
39	B_2u	1137	999	5.41
40	B_2u	777	683	0.02
41	B_2u	224	197	0.19
42	B_3g	3516	3090	0.00
43	B_3g	3495	3071	0.00
44	B_3g	1774	1559	0.00
45	B_3g	1598	1405	0.00
46	B_3g	1392	1223	0.00
47	B_3g	1187	1043	0.00
48	B_3g	1049	922	0.00
49	B_3g	640	562	0.00
50	B_3g	607	533	0.00
51	B_3u	1000	879	4.50
52	B_3u	798	702	55.86
53	B_3u	396	348	1.07
54	B_3u	110	97	1.25

Unscaled Zero Point Vibrational Energy (zpe) 37429.8 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 32897.1 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 mPW1PW91/STO-3G

A	B	C
0.09262	0.02212	0.01786

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.718	0.762
C2	0.718	-0.762
C3	-0.718	0.762
C4	-0.718	-0.762
C5	1.455	1.928
C6	0.697	3.139
C7	-0.697	3.139
C8	-1.455	1.928
C9	1.455	-1.928
C10	0.697	-3.139
C11	-0.697	-3.139
C12	-1.455	-1.928
H13	2.550	1.953
H14	1.230	4.096
H15	-1.230	4.096
H16	-2.550	1.953
H17	2.550	-1.953
H18	1.230	-4.096
H19	-1.230	-4.096
H20	-2.550	-1.953

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		1.5246	1.4359	2.0943	1.3790	2.3763	2.7655	2.4659	2.7892	3.9009	4.1495	3.4581	2.1850	3.3727	3.8610	3.4783	3.2755	4.8851	5.2342	4.2489
C2	1.5246		2.0943	1.4359	2.7892	3.9009	4.1495	3.4581	1.3790	2.3763	2.7655	2.4659	3.2755	4.8851	5.2342	4.2489	2.1850	3.3727	3.8610	3.4783
C3	1.4359	2.0943		1.5246	2.4659	2.7655	2.3763	1.3790	3.4581	4.1495	3.9009	2.7892	3.4783	3.8610	3.3727	2.1850	4.2489	5.2342	4.8851	3.2755
C4	2.0943	1.4359	1.5246		3.4581	4.1495	3.9009	2.7892	2.4659	2.7655	2.3763	1.3790	4.2489	5.2342	4.8851	3.2755	3.4783	3.8610	3.3727	2.1850
C5	1.3790	2.7892	2.4659	3.4581		1.4287	2.4693	2.9104	3.8554	5.1227	5.5043	4.8305	1.0953	2.1798	3.4513	4.0055	4.0321	6.0277	6.5950	5.5769
C6	2.3763	3.9009	2.7655	4.1495	1.4287		1.3937	2.4693	5.1227	6.2771	6.4299	5.5043	2.2002	1.0958	2.1516	3.4567	5.4182	7.2540	7.4866	6.0387
C7	2.7655	4.1495	2.3763	3.9009	2.4693	1.3937		1.4287	5.5043	6.4299	6.2771	5.1227	3.4567	2.1516	1.0958	2.2002	6.0387	7.4866	7.2540	5.4182
C8	2.4659	3.4581	1.3790	2.7892	2.9104	2.4693	1.4287		4.8305	5.5043	5.1227	3.8554	4.0055	3.4513	2.1798	1.0953	5.5769	6.5950	6.0277	4.0321
C9	2.7892	1.3790	3.4581	2.4659	3.8554	5.1227	5.5043	4.8305		1.4287	2.4693	2.9104	4.0321	6.0277	6.5950	5.5769	1.0953	2.1798	3.4513	4.0055
C10	3.9009	2.3763	4.1495	2.7655	5.1227	6.2771	6.4299	5.5043	1.4287		1.3937	2.4693	5.4182	7.2540	7.4866	6.0387	2.2002	1.0958	2.1516	3.4567
C11	4.1495	2.7655	3.9009	2.3763	5.5043	6.4299	6.2771	5.1227	2.4693	1.3937		1.4287	6.0387	7.4866	7.2540	5.4182	3.4567	2.1516	1.0958	2.2002
C12	3.4581	2.4659	2.7892	1.3790	4.8305	5.5043	5.1227	3.8554	2.9104	2.4693	1.4287		5.5769	6.5950	6.0277	4.0321	4.0055	3.4513	2.1798	1.0953
H13	2.1850	3.2755	3.4783	4.2489	1.0953	2.2002	3.4567	4.0055	4.0321	5.4182	6.0387	5.5769		2.5170	4.3454	5.1004	3.9057	6.1911	7.1328	6.4240
H14	3.3727	4.8851	3.8610	5.2342	2.1798	1.0958	2.1516	3.4513	6.0277	7.2540	7.4866	6.5950	2.5170		2.4601	4.3454	6.1911	8.1917	8.5532	7.1328
H15	3.8610	5.2342	3.3727	4.8851	3.4513	2.1516	1.0958	2.1798	6.5950	7.4866	7.2540	6.0277	4.3454	2.4601		2.5170	7.1328	8.5532	8.1917	6.1911
H16	3.4783	4.2489	2.1850	3.2755	4.0055	3.4567	2.2002	1.0953	5.5769	6.0387	5.4182	4.0321	5.1004	4.3454	2.5170		6.4240	7.1328	6.1911	3.9057
H17	3.2755	2.1850	4.2489	3.4783	4.0321	5.4182	6.0387	5.5769	1.0953	2.2002	3.4567	4.0055	3.9057	6.1911	7.1328	6.4240		2.5170	4.3454	5.1004
H18	4.8851	3.3727	5.2342	3.8610	6.0277	7.2540	7.4866	6.5950	2.1798	1.0958	2.1516	3.4513	6.1911	8.1917	8.5532	7.1328	2.5170		2.4601	4.3454
H19	5.2342	3.8610	4.8851	3.3727	6.5950	7.4866	7.2540	6.0277	3.4513	2.1516	1.0958	2.1798	7.1328	8.5532	8.1917	6.1911	4.3454	2.4601		2.5170
H20	4.2489	3.4783	3.2755	2.1850	5.5769	6.0387	5.4182	4.0321	4.0055	3.4567	2.2002	1.0953	6.4240	7.1328	6.1911	3.9057	5.1004	4.3454	2.5170

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	147.683
C1	C3	C4	90.000	C1	C3	C8	122.317
C1	C5	C6	115.624	C1	C5	H13	123.634
C2	C1	C3	90.000	C2	C1	C5	147.683
C2	C4	C3	90.000	C2	C4	C12	122.317
C2	C9	C10	115.624	C2	C9	H17	123.634
C3	C1	C5	122.317	C3	C4	C12	147.683
C3	C8	C7	115.624	C3	C8	H16	123.634
C4	C2	C9	122.317	C4	C3	C8	147.683
C4	C12	C11	115.624	C4	C12	H20	123.634
C5	C6	C7	122.059	C5	C6	H14	118.823
C6	C5	H13	120.742	C6	C7	C8	122.059
C6	C7	H15	119.119	C7	C6	H14	119.119
C7	C8	H16	120.742	C8	C7	H15	118.823
C9	C10	C11	122.059	C9	C10	H18	118.823
C10	C9	H17	120.742	C10	C11	C12	122.059
C10	C11	H19	119.119	C11	C10	H18	119.119
C11	C12	H20	120.742	C12	C11	H19	118.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	C	-0.001
3	C	-0.001
4	C	-0.001
5	C	-0.093
6	C	-0.080
7	C	-0.080
8	C	-0.093
9	C	-0.093
10	C	-0.080
11	C	-0.080
12	C	-0.093
13	H	0.090
14	H	0.085
15	H	0.085
16	H	0.090
17	H	0.090
18	H	0.085
19	H	0.085
20	H	0.090

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	-66.783	0.000	0.000
y	0.000	-57.786	0.000
z	0.000	0.000	-56.617

Traceless
	x	y	z
x	-9.581	0.000	0.000
y	0.000	3.914	0.000
z	0.000	0.000	5.667

Polar
3z²-r²	11.335
x²-y²	-8.996
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	1.888	0.000	0.000
y	0.000	12.577	0.000
z	0.000	0.000	21.651

<r²> (average value of r²) Å²

<r²>	566.533
(<r²>)^1/2	23.802

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: mPW1PW91/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: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)