CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-458.881770
Energy at 298.15K	-458.890388
HF Energy	-458.881770
Nuclear repulsion energy	590.786675

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3417	3077	0.00
2	A_g	3396	3058	0.00
3	A_g	1861	1675	0.00
4	A_g	1628	1466	0.00
5	A_g	1550	1396	0.00
6	A_g	1302	1172	0.00
7	A_g	1212	1091	0.00
8	A_g	1068	962	0.00
9	A_g	836	753	0.00
10	A_g	427	385	0.00
11	A_u	1143	1029	0.00
12	A_u	1044	940	0.00
13	A_u	910	819	0.00
14	A_u	653	588	0.00
15	A_u	168	151	0.00
16	B_1g	1143	1029	0.00
17	B_1g	1025	923	0.00
18	B_1g	808	727	0.00
19	B_1g	515	463	0.00
20	B_1u	3416	3076	77.21
21	B_1u	3396	3057	31.14
22	B_1u	1787	1609	1.81
23	B_1u	1585	1427	79.48
24	B_1u	1364	1228	10.35
25	B_1u	1269	1143	13.48
26	B_1u	1132	1019	0.10
27	B_1u	1020	918	37.51
28	B_1u	683	615	3.02
29	B_2g	1091	983	0.00
30	B_2g	879	791	0.00
31	B_2g	485	437	0.00
32	B_2g	359	323	0.00
33	B_2u	3407	3068	70.08
34	B_2u	3380	3043	1.44
35	B_2u	1807	1627	0.43
36	B_2u	1597	1438	14.03
37	B_2u	1415	1274	1.30
38	B_2u	1245	1121	8.27
39	B_2u	1161	1045	0.09
40	B_2u	794	715	1.73
41	B_2u	229	206	1.11
42	B_3g	3406	3067	0.00
43	B_3g	3380	3043	0.00
44	B_3g	1813	1633	0.00
45	B_3g	1602	1443	0.00
46	B_3g	1443	1300	0.00
47	B_3g	1199	1079	0.00
48	B_3g	1100	990	0.00
49	B_3g	672	605	0.00
50	B_3g	629	566	0.00
51	B_3u	1083	975	12.76
52	B_3u	862	776	233.95
53	B_3u	432	389	8.48
54	B_3u	122	110	6.52

Unscaled Zero Point Vibrational Energy (zpe) 37674.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 33922.1 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 HF/SDD

A	B	C
0.09422	0.02243	0.01812

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

Geometric Data calculated at HF/SDD

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	1.444	1.908
C6	0.692	3.121
C7	-0.692	3.121
C8	-1.444	1.908
C9	1.444	-1.908
C10	0.692	-3.121
C11	-0.692	-3.121
C12	-1.444	-1.908
H13	2.515	1.930
H14	1.215	4.058
H15	-1.215	4.058
H16	-2.515	1.930
H17	2.515	-1.930
H18	1.215	-4.058
H19	-1.215	-4.058
H20	-2.515	-1.930

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		1.5157	1.4254	2.0807	1.3634	2.3635	2.7493	2.4445	2.7648	3.8792	4.1256	3.4294	2.1502	3.3379	3.8216	3.4343	3.2363	4.8418	5.1871	4.2005
C2	1.5157		2.0807	1.4254	2.7648	3.8792	4.1256	3.4294	1.3634	2.3635	2.7493	2.4445	3.2363	4.8418	5.1871	4.2005	2.1502	3.3379	3.8216	3.4343
C3	1.4254	2.0807		1.5157	2.4445	2.7493	2.3635	1.3634	3.4294	4.1256	3.8792	2.7648	3.4343	3.8216	3.3379	2.1502	4.2005	5.1871	4.8418	3.2363
C4	2.0807	1.4254	1.5157		3.4294	4.1256	3.8792	2.7648	2.4445	2.7493	2.3635	1.3634	4.2005	5.1871	4.8418	3.2363	3.4343	3.8216	3.3379	2.1502
C5	1.3634	2.7648	2.4445	3.4294		1.4272	2.4563	2.8883	3.8169	5.0856	5.4645	4.7865	1.0715	2.1616	3.4190	3.9596	3.9849	5.9707	6.5319	5.5145
C6	2.3635	3.8792	2.7493	4.1256	1.4272		1.3837	2.4563	5.0856	6.2425	6.3941	5.4645	2.1783	1.0726	2.1242	3.4214	5.3702	7.1981	7.4280	5.9833
C7	2.7493	4.1256	2.3635	3.8792	2.4563	1.3837		1.4272	5.4645	6.3941	6.2425	5.0856	3.4214	2.1242	1.0726	2.1783	5.9833	7.4280	7.1981	5.3702
C8	2.4445	3.4294	1.3634	2.7648	2.8883	2.4563	1.4272		4.7865	5.4645	5.0856	3.8169	3.9596	3.4190	2.1616	1.0715	5.5145	6.5319	5.9707	3.9849
C9	2.7648	1.3634	3.4294	2.4445	3.8169	5.0856	5.4645	4.7865		1.4272	2.4563	2.8883	3.9849	5.9707	6.5319	5.5145	1.0715	2.1616	3.4190	3.9596
C10	3.8792	2.3635	4.1256	2.7493	5.0856	6.2425	6.3941	5.4645	1.4272		1.3837	2.4563	5.3702	7.1981	7.4280	5.9833	2.1783	1.0726	2.1242	3.4214
C11	4.1256	2.7493	3.8792	2.3635	5.4645	6.3941	6.2425	5.0856	2.4563	1.3837		1.4272	5.9833	7.4280	7.1981	5.3702	3.4214	2.1242	1.0726	2.1783
C12	3.4294	2.4445	2.7648	1.3634	4.7865	5.4645	5.0856	3.8169	2.8883	2.4563	1.4272		5.5145	6.5319	5.9707	3.9849	3.9596	3.4190	2.1616	1.0715
H13	2.1502	3.2363	3.4343	4.2005	1.0715	2.1783	3.4214	3.9596	3.9849	5.3702	5.9833	5.5145		2.4941	4.2945	5.0309	3.8596	6.1273	7.0545	6.3408
H14	3.3379	4.8418	3.8216	5.1871	2.1616	1.0726	2.1242	3.4190	5.9707	7.1981	7.4280	6.5319	2.4941		2.4294	4.2945	6.1273	8.1157	8.4715	7.0545
H15	3.8216	5.1871	3.3379	4.8418	3.4190	2.1242	1.0726	2.1616	6.5319	7.4280	7.1981	5.9707	4.2945	2.4294		2.4941	7.0545	8.4715	8.1157	6.1273
H16	3.4343	4.2005	2.1502	3.2363	3.9596	3.4214	2.1783	1.0715	5.5145	5.9833	5.3702	3.9849	5.0309	4.2945	2.4941		6.3408	7.0545	6.1273	3.8596
H17	3.2363	2.1502	4.2005	3.4343	3.9849	5.3702	5.9833	5.5145	1.0715	2.1783	3.4214	3.9596	3.8596	6.1273	7.0545	6.3408		2.4941	4.2945	5.0309
H18	4.8418	3.3379	5.1871	3.8216	5.9707	7.1981	7.4280	6.5319	2.1616	1.0726	2.1242	3.4190	6.1273	8.1157	8.4715	7.0545	2.4941		2.4294	4.2945
H19	5.1871	3.8216	4.8418	3.3379	6.5319	7.4280	7.1981	5.9707	3.4190	2.1242	1.0726	2.1616	7.0545	8.4715	8.1157	6.1273	4.2945	2.4294		2.4941
H20	4.2005	3.4343	3.2363	2.1502	5.5145	5.9833	5.3702	3.9849	3.9596	3.4214	2.1783	1.0715	6.3408	7.0545	6.1273	3.8596	5.0309	4.2945	2.4941

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	147.555
C1	C3	C4	90.000	C1	C3	C8	122.445
C1	C5	C6	115.746	C1	C5	H13	123.588
C2	C1	C3	90.000	C2	C1	C5	147.555
C2	C4	C3	90.000	C2	C4	C12	122.445
C2	C9	C10	115.746	C2	C9	H17	123.588
C3	C1	C5	122.445	C3	C4	C12	147.555
C3	C8	C7	115.746	C3	C8	H16	123.588
C4	C2	C9	122.445	C4	C3	C8	147.555
C4	C12	C11	115.746	C4	C12	H20	123.588
C5	C6	C7	121.809	C5	C6	H14	119.018
C6	C5	H13	120.666	C6	C7	C8	121.809
C6	C7	H15	119.173	C7	C6	H14	119.173
C7	C8	H16	120.666	C8	C7	H15	119.018
C9	C10	C11	121.809	C9	C10	H18	119.018
C10	C9	H17	120.666	C10	C11	C12	121.809
C10	C11	H19	119.173	C11	C10	H18	119.173
C11	C12	H20	120.666	C12	C11	H19	119.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.121
2	C	0.121
3	C	0.121
4	C	0.121
5	C	-0.345
6	C	-0.228
7	C	-0.228
8	C	-0.345
9	C	-0.345
10	C	-0.228
11	C	-0.228
12	C	-0.345
13	H	0.236
14	H	0.216
15	H	0.216
16	H	0.236
17	H	0.236
18	H	0.216
19	H	0.216
20	H	0.236

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	-78.476	0.000	0.000
y	0.000	-60.894	0.000
z	0.000	0.000	-60.757

Traceless
	x	y	z
x	-17.650	0.000	0.000
y	0.000	8.723	0.000
z	0.000	0.000	8.927

Polar
3z²-r²	17.855
x²-y²	-17.582
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	7.342	0.000	0.000
y	0.000	18.193	0.000
z	0.000	0.000	27.329

<r²> (average value of r²) Å²

<r²>	562.380
(<r²>)^1/2	23.715

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)