CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-459.056865
Energy at 298.15K	-459.065346
HF Energy	-459.056865
Nuclear repulsion energy	594.994761

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3355	3038	0.00
2	A_g	3336	3021	0.00
3	A_g	1842	1668	0.00
4	A_g	1596	1445	0.00
5	A_g	1538	1393	0.00
6	A_g	1268	1148	0.00
7	A_g	1188	1076	0.00
8	A_g	1055	955	0.00
9	A_g	833	754	0.00
10	A_g	425	385	0.00
11	A_u	1086	984	0.00
12	A_u	1009	914	0.00
13	A_u	901	816	0.00
14	A_u	641	581	0.00
15	A_u	163	148	0.00
16	B_1g	1087	984	0.00
17	B_1g	992	898	0.00
18	B_1g	788	714	0.00
19	B_1g	509	461	0.00
20	B_1u	3353	3036	56.87
21	B_1u	3336	3020	23.71
22	B_1u	1786	1617	0.11
23	B_1u	1581	1432	60.15
24	B_1u	1323	1198	14.66
25	B_1u	1205	1091	45.89
26	B_1u	1126	1019	1.24
27	B_1u	991	897	74.16
28	B_1u	670	606	3.43
29	B_2g	1033	936	0.00
30	B_2g	849	769	0.00
31	B_2g	473	428	0.00
32	B_2g	355	322	0.00
33	B_2u	3348	3031	62.22
34	B_2u	3321	3007	0.92
35	B_2u	1798	1628	0.96
36	B_2u	1592	1441	12.41
37	B_2u	1397	1265	0.88
38	B_2u	1224	1109	10.29
39	B_2u	1145	1036	0.59
40	B_2u	786	712	0.70
41	B_2u	230	208	0.56
42	B_3g	3347	3030	0.00
43	B_3g	3320	3007	0.00
44	B_3g	1798	1628	0.00
45	B_3g	1596	1445	0.00
46	B_3g	1419	1285	0.00
47	B_3g	1179	1067	0.00
48	B_3g	1073	972	0.00
49	B_3g	654	592	0.00
50	B_3g	614	556	0.00
51	B_3u	1026	929	7.63
52	B_3u	835	756	119.27
53	B_3u	415	376	2.21
54	B_3u	119	107	2.39

Unscaled Zero Point Vibrational Energy (zpe) 36962.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33469.2 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/6-31G(2df,p)

A	B	C
0.09567	0.02276	0.01839

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.706	0.753
C2	0.706	-0.753
C3	-0.706	0.753
C4	-0.706	-0.753
C5	1.433	1.895
C6	0.685	3.097
C7	-0.685	3.097
C8	-1.433	1.895
C9	1.433	-1.895
C10	0.685	-3.097
C11	-0.685	-3.097
C12	-1.433	-1.895
H13	2.507	1.917
H14	1.208	4.037
H15	-1.208	4.037
H16	-2.507	1.917
H17	2.507	-1.917
H18	1.208	-4.037
H19	-1.208	-4.037
H20	-2.507	-1.917

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		1.5062	1.4128	2.0651	1.3535	2.3442	2.7258	2.4249	2.7461	3.8503	4.0939	3.4043	2.1439	3.3219	3.8011	3.4177	3.2202	4.8161	5.1584	4.1778
C2	1.5062		2.0651	1.4128	2.7461	3.8503	4.0939	3.4043	1.3535	2.3442	2.7258	2.4249	3.2202	4.8161	5.1584	4.1778	2.1439	3.3219	3.8011	3.4177
C3	1.4128	2.0651		1.5062	2.4249	2.7258	2.3442	1.3535	3.4043	4.0939	3.8503	2.7461	3.4177	3.8011	3.3219	2.1439	4.1778	5.1584	4.8161	3.2202
C4	2.0651	1.4128	1.5062		3.4043	4.0939	3.8503	2.7461	2.4249	2.7258	2.3442	1.3535	4.1778	5.1584	4.8161	3.2202	3.4177	3.8011	3.3219	2.1439
C5	1.3535	2.7461	2.4249	3.4043		1.4156	2.4347	2.8653	3.7905	5.0481	5.4229	4.7516	1.0748	2.1533	3.4000	3.9399	3.9603	5.9363	6.4933	5.4819
C6	2.3442	3.8503	2.7258	4.0939	1.4156		1.3695	2.4347	5.0481	6.1943	6.3439	5.4229	2.1715	1.0756	2.1133	3.4033	5.3346	7.1532	7.3808	5.9435
C7	2.7258	4.0939	2.3442	3.8503	2.4347	1.3695		1.4156	5.4229	6.3439	6.1943	5.0481	3.4033	2.1133	1.0756	2.1715	5.9435	7.3808	7.1532	5.3346
C8	2.4249	3.4043	1.3535	2.7461	2.8653	2.4347	1.4156		4.7516	5.4229	5.0481	3.7905	3.9399	3.4000	2.1533	1.0748	5.4819	6.4933	5.9363	3.9603
C9	2.7461	1.3535	3.4043	2.4249	3.7905	5.0481	5.4229	4.7516		1.4156	2.4347	2.8653	3.9603	5.9363	6.4933	5.4819	1.0748	2.1533	3.4000	3.9399
C10	3.8503	2.3442	4.0939	2.7258	5.0481	6.1943	6.3439	5.4229	1.4156		1.3695	2.4347	5.3346	7.1532	7.3808	5.9435	2.1715	1.0756	2.1133	3.4033
C11	4.0939	2.7258	3.8503	2.3442	5.4229	6.3439	6.1943	5.0481	2.4347	1.3695		1.4156	5.9435	7.3808	7.1532	5.3346	3.4033	2.1133	1.0756	2.1715
C12	3.4043	2.4249	2.7461	1.3535	4.7516	5.4229	5.0481	3.7905	2.8653	2.4347	1.4156		5.4819	6.4933	5.9363	3.9603	3.9399	3.4000	2.1533	1.0748
H13	2.1439	3.2202	3.4177	4.1778	1.0748	2.1715	3.4033	3.9399	3.9603	5.3346	5.9435	5.4819		2.4866	4.2778	5.0144	3.8330	6.0934	7.0175	6.3116
H14	3.3219	4.8161	3.8011	5.1584	2.1533	1.0756	2.1133	3.4000	5.9363	7.1532	7.3808	6.4933	2.4866		2.4163	4.2778	6.0934	8.0736	8.4275	7.0175
H15	3.8011	5.1584	3.3219	4.8161	3.4000	2.1133	1.0756	2.1533	6.4933	7.3808	7.1532	5.9363	4.2778	2.4163		2.4866	7.0175	8.4275	8.0736	6.0934
H16	3.4177	4.1778	2.1439	3.2202	3.9399	3.4033	2.1715	1.0748	5.4819	5.9435	5.3346	3.9603	5.0144	4.2778	2.4866		6.3116	7.0175	6.0934	3.8330
H17	3.2202	2.1439	4.1778	3.4177	3.9603	5.3346	5.9435	5.4819	1.0748	2.1715	3.4033	3.9399	3.8330	6.0934	7.0175	6.3116		2.4866	4.2778	5.0144
H18	4.8161	3.3219	5.1584	3.8011	5.9363	7.1532	7.3808	6.4933	2.1533	1.0756	2.1133	3.4000	6.0934	8.0736	8.4275	7.0175	2.4866		2.4163	4.2778
H19	5.1584	3.8011	4.8161	3.3219	6.4933	7.3808	7.1532	5.9363	3.4000	2.1133	1.0756	2.1533	7.0175	8.4275	8.0736	6.0934	4.2778	2.4163		2.4866
H20	4.1778	3.4177	3.2202	2.1439	5.4819	5.9435	5.3346	3.9603	3.9399	3.4033	2.1715	1.0748	6.3116	7.0175	6.0934	3.8330	5.0144	4.2778	2.4866

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	147.551
C1	C3	C4	90.000	C1	C3	C8	122.449
C1	C5	C6	115.660	C1	C5	H13	123.582
C2	C1	C3	90.000	C2	C1	C5	147.551
C2	C4	C3	90.000	C2	C4	C12	122.449
C2	C9	C10	115.660	C2	C9	H17	123.582
C3	C1	C5	122.449	C3	C4	C12	147.551
C3	C8	C7	115.660	C3	C8	H16	123.582
C4	C2	C9	122.449	C4	C3	C8	147.551
C4	C12	C11	115.660	C4	C12	H20	123.582
C5	C6	C7	121.891	C5	C6	H14	118.990
C6	C5	H13	120.758	C6	C7	C8	121.891
C6	C7	H15	119.119	C7	C6	H14	119.119
C7	C8	H16	120.758	C8	C7	H15	118.990
C9	C10	C11	121.891	C9	C10	H18	118.990
C10	C9	H17	120.758	C10	C11	C12	121.891
C10	C11	H19	119.119	C11	C10	H18	119.119
C11	C12	H20	120.758	C12	C11	H19	118.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.131
2	C	0.131
3	C	0.131
4	C	0.131
5	C	-0.288
6	C	-0.143
7	C	-0.143
8	C	-0.288
9	C	-0.288
10	C	-0.143
11	C	-0.143
12	C	-0.288
13	H	0.152
14	H	0.147
15	H	0.147
16	H	0.152
17	H	0.152
18	H	0.147
19	H	0.147
20	H	0.152

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	-74.281	0.000	0.000
y	0.000	-59.706	0.000
z	0.000	0.000	-59.845

Traceless
	x	y	z
x	-14.505	0.000	0.000
y	0.000	7.357	0.000
z	0.000	0.000	7.148

Polar
3z²-r²	14.296
x²-y²	-14.575
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	6.972	0.000	0.000
y	0.000	18.243	0.000
z	0.000	0.000	28.316

<r²> (average value of r²) Å²

<r²>	553.738
(<r²>)^1/2	23.532

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)