CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-70.418678
Energy at 298.15K	-70.426989
HF Energy	-70.418678
Nuclear repulsion energy	284.257790

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3403	3056	0.00
2	A_g	3384	3039	0.00
3	A_g	1847	1659	0.00
4	A_g	1616	1451	0.00
5	A_g	1534	1377	0.00
6	A_g	1256	1128	0.00
7	A_g	1211	1088	0.00
8	A_g	1064	956	0.00
9	A_g	827	743	0.00
10	A_g	420	377	0.00
11	A_u	1111	998	0.00
12	A_u	1023	919	0.00
13	A_u	801	719	0.00
14	A_u	621	558	0.00
15	A_u	160	144	0.00
16	B_1g	1111	998	0.00
17	B_1g	1012	909	0.00
18	B_1g	750	674	0.00
19	B_1g	496	446	0.00
20	B_1u	3401	3054	77.33
21	B_1u	3384	3038	40.54
22	B_1u	1792	1610	2.95
23	B_1u	1577	1416	54.43
24	B_1u	1334	1198	25.75
25	B_1u	1216	1092	31.17
26	B_1u	1125	1010	0.43
27	B_1u	1016	913	61.30
28	B_1u	654	587	3.85
29	B_2g	1074	965	0.00
30	B_2g	874	785	0.00
31	B_2g	468	421	0.00
32	B_2g	352	316	0.00
33	B_2u	3396	3050	78.18
34	B_2u	3364	3021	3.14
35	B_2u	1807	1623	1.07
36	B_2u	1587	1425	8.41
37	B_2u	1388	1247	2.25
38	B_2u	1218	1094	10.05
39	B_2u	1133	1018	0.16
40	B_2u	771	692	1.24
41	B_2u	223	201	0.82
42	B_3g	3395	3049	0.00
43	B_3g	3363	3020	0.00
44	B_3g	1803	1619	0.00
45	B_3g	1590	1428	0.00
46	B_3g	1402	1259	0.00
47	B_3g	1178	1058	0.00
48	B_3g	1038	932	0.00
49	B_3g	624	561	0.00
50	B_3g	604	543	0.00
51	B_3u	1065	957	14.61
52	B_3u	858	770	206.67
53	B_3u	406	365	5.49
54	B_3u	117	105	4.84

Unscaled Zero Point Vibrational Energy (zpe) 37122.5 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 33336.0 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 HF/CEP-31G*

A	B	C
0.09274	0.02214	0.01787

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

Geometric Data calculated at HF/CEP-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.715	0.762
C2	0.715	-0.762
C3	-0.715	0.762
C4	-0.715	-0.762
C5	1.457	1.924
C6	0.698	3.140
C7	-0.698	3.140
C8	-1.457	1.924
C9	1.457	-1.924
C10	0.698	-3.140
C11	-0.698	-3.140
C12	-1.457	-1.924
H13	2.536	1.945
H14	1.221	4.085
H15	-1.221	4.085
H16	-2.536	1.945
H17	2.536	-1.945
H18	1.221	-4.085
H19	-1.221	-4.085
H20	-2.536	-1.945

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		1.5235	1.4305	2.0898	1.3792	2.3786	2.7665	2.4640	2.7867	3.9021	4.1499	3.4547	2.1712	3.3617	3.8465	3.4596	3.2618	4.8732	5.2194	4.2301
C2	1.5235		2.0898	1.4305	2.7867	3.9021	4.1499	3.4547	1.3792	2.3786	2.7665	2.4640	3.2618	4.8732	5.2194	4.2301	2.1712	3.3617	3.8465	3.4596
C3	1.4305	2.0898		1.5235	2.4640	2.7665	2.3786	1.3792	3.4547	4.1499	3.9021	2.7867	3.4596	3.8465	3.3617	2.1712	4.2301	5.2194	4.8732	3.2618
C4	2.0898	1.4305	1.5235		3.4547	4.1499	3.9021	2.7867	2.4640	2.7665	2.3786	1.3792	4.2301	5.2194	4.8732	3.2618	3.4596	3.8465	3.3617	2.1712
C5	1.3792	2.7867	2.4640	3.4547		1.4337	2.4742	2.9145	3.8487	5.1213	5.5040	4.8277	1.0788	2.1737	3.4414	3.9931	4.0166	6.0142	6.5794	5.5600
C6	2.3786	3.9021	2.7665	4.1499	1.4337		1.3952	2.4742	5.1213	6.2806	6.4337	5.5040	2.1929	1.0803	2.1389	3.4474	5.4070	7.2444	7.4759	6.0259
C7	2.7665	4.1499	2.3786	3.9021	2.4742	1.3952		1.4337	5.5040	6.4337	6.2806	5.1213	3.4474	2.1389	1.0803	2.1929	6.0259	7.4759	7.2444	5.4070
C8	2.4640	3.4547	1.3792	2.7867	2.9145	2.4742	1.4337		4.8277	5.5040	5.1213	3.8487	3.9931	3.4414	2.1737	1.0788	5.5600	6.5794	6.0142	4.0166
C9	2.7867	1.3792	3.4547	2.4640	3.8487	5.1213	5.5040	4.8277		1.4337	2.4742	2.9145	4.0166	6.0142	6.5794	5.5600	1.0788	2.1737	3.4414	3.9931
C10	3.9021	2.3786	4.1499	2.7665	5.1213	6.2806	6.4337	5.5040	1.4337		1.3952	2.4742	5.4070	7.2444	7.4759	6.0259	2.1929	1.0803	2.1389	3.4474
C11	4.1499	2.7665	3.9021	2.3786	5.5040	6.4337	6.2806	5.1213	2.4742	1.3952		1.4337	6.0259	7.4759	7.2444	5.4070	3.4474	2.1389	1.0803	2.1929
C12	3.4547	2.4640	2.7867	1.3792	4.8277	5.5040	5.1213	3.8487	2.9145	2.4742	1.4337		5.5600	6.5794	6.0142	4.0166	3.9931	3.4414	2.1737	1.0788
H13	2.1712	3.2618	3.4596	4.2301	1.0788	2.1929	3.4474	3.9931	4.0166	5.4070	6.0259	5.5600		2.5120	4.3241	5.0717	3.8893	6.1715	7.1045	6.3913
H14	3.3617	4.8732	3.8465	5.2194	2.1737	1.0803	2.1389	3.4414	6.0142	7.2444	7.4759	6.5794	2.5120		2.4425	4.3241	6.1715	8.1703	8.5276	7.1045
H15	3.8465	5.2194	3.3617	4.8732	3.4414	2.1389	1.0803	2.1737	6.5794	7.4759	7.2444	6.0142	4.3241	2.4425		2.5120	7.1045	8.5276	8.1703	6.1715
H16	3.4596	4.2301	2.1712	3.2618	3.9931	3.4474	2.1929	1.0788	5.5600	6.0259	5.4070	4.0166	5.0717	4.3241	2.5120		6.3913	7.1045	6.1715	3.8893
H17	3.2618	2.1712	4.2301	3.4596	4.0166	5.4070	6.0259	5.5600	1.0788	2.1929	3.4474	3.9931	3.8893	6.1715	7.1045	6.3913		2.5120	4.3241	5.0717
H18	4.8732	3.3617	5.2194	3.8465	6.0142	7.2444	7.4759	6.5794	2.1737	1.0803	2.1389	3.4414	6.1715	8.1703	8.5276	7.1045	2.5120		2.4425	4.3241
H19	5.2194	3.8465	4.8732	3.3617	6.5794	7.4759	7.2444	6.0142	3.4414	2.1389	1.0803	2.1737	7.1045	8.5276	8.1703	6.1715	4.3241	2.4425		2.5120
H20	4.2301	3.4596	3.2618	2.1712	5.5600	6.0259	5.4070	4.0166	3.9931	3.4474	2.1929	1.0788	6.3913	7.1045	6.1715	3.8893	5.0717	4.3241	2.5120

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	147.454
C1	C3	C4	90.000	C1	C3	C8	122.546
C1	C5	C6	115.460	C1	C5	H13	123.624
C2	C1	C3	90.000	C2	C1	C5	147.454
C2	C4	C3	90.000	C2	C4	C12	122.546
C2	C9	C10	115.460	C2	C9	H17	123.624
C3	C1	C5	122.546	C3	C4	C12	147.454
C3	C8	C7	115.460	C3	C8	H16	123.624
C4	C2	C9	122.546	C4	C3	C8	147.454
C4	C12	C11	115.460	C4	C12	H20	123.624
C5	C6	C7	121.994	C5	C6	H14	119.012
C6	C5	H13	120.915	C6	C7	C8	121.994
C6	C7	H15	118.995	C7	C6	H14	118.995
C7	C8	H16	120.915	C8	C7	H15	119.012
C9	C10	C11	121.994	C9	C10	H18	119.012
C10	C9	H17	120.915	C10	C11	C12	121.994
C10	C11	H19	118.995	C11	C10	H18	118.995
C11	C12	H20	120.915	C12	C11	H19	119.012

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.387
2	C	-0.387
3	C	-0.387
4	C	-0.387
5	C	0.151
6	C	-0.358
7	C	-0.358
8	C	0.151
9	C	0.151
10	C	-0.358
11	C	-0.358
12	C	0.151
13	H	0.313
14	H	0.281
15	H	0.281
16	H	0.313
17	H	0.313
18	H	0.281
19	H	0.281
20	H	0.313

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	-76.678	0.000	0.000
y	0.000	-59.763	0.000
z	0.000	0.000	-59.893

Traceless
	x	y	z
x	-16.850	0.000	0.000
y	0.000	8.522	0.000
z	0.000	0.000	8.328

Polar
3z²-r²	16.656
x²-y²	-16.915
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	7.269	0.000	0.000
y	0.000	19.003	0.000
z	0.000	0.000	29.167

<r²> (average value of r²) Å²

<r²>	430.711
(<r²>)^1/2	20.754

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)