CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-459.105606
Energy at 298.15K	-459.114092
HF Energy	-459.105606
Nuclear repulsion energy	594.328769

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3352	3046	0.00
2	A_g	3334	3029	0.00
3	A_g	1840	1671	0.00
4	A_g	1599	1453	0.00
5	A_g	1536	1395	0.00
6	A_g	1267	1151	0.00
7	A_g	1189	1080	0.00
8	A_g	1055	958	0.00
9	A_g	834	757	0.00
10	A_g	426	387	0.00
11	A_u	1099	999	0.00
12	A_u	1003	911	0.00
13	A_u	883	802	0.00
14	A_u	639	580	0.00
15	A_u	162	147	0.00
16	B_1g	1099	999	0.00
17	B_1g	988	898	0.00
18	B_1g	780	709	0.00
19	B_1g	506	460	0.00
20	B_1u	3351	3045	51.89
21	B_1u	3334	3029	26.93
22	B_1u	1785	1622	0.42
23	B_1u	1581	1436	62.23
24	B_1u	1326	1205	13.69
25	B_1u	1202	1092	37.60
26	B_1u	1125	1022	0.54
27	B_1u	993	902	71.10
28	B_1u	672	610	3.47
29	B_2g	1049	953	0.00
30	B_2g	843	766	0.00
31	B_2g	463	420	0.00
32	B_2g	352	320	0.00
33	B_2u	3346	3040	60.39
34	B_2u	3318	3015	1.24
35	B_2u	1797	1633	1.21
36	B_2u	1592	1446	12.15
37	B_2u	1395	1268	1.55
38	B_2u	1225	1113	10.76
39	B_2u	1145	1041	0.18
40	B_2u	788	716	0.94
41	B_2u	230	209	0.73
42	B_3g	3345	3039	0.00
43	B_3g	3318	3014	0.00
44	B_3g	1798	1633	0.00
45	B_3g	1596	1450	0.00
46	B_3g	1418	1288	0.00
47	B_3g	1179	1071	0.00
48	B_3g	1076	977	0.00
49	B_3g	655	595	0.00
50	B_3g	614	558	0.00
51	B_3u	1041	946	8.78
52	B_3u	829	753	161.53
53	B_3u	414	376	4.25
54	B_3u	116	105	3.94

Unscaled Zero Point Vibrational Energy (zpe) 36950.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33569.4 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/6-311G**

A	B	C
0.09551	0.02270	0.01834

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.754
C2	0.707	-0.754
C3	-0.707	0.754
C4	-0.707	-0.754
C5	1.434	1.898
C6	0.686	3.101
C7	-0.686	3.101
C8	-1.434	1.898
C9	1.434	-1.898
C10	0.686	-3.101
C11	-0.686	-3.101
C12	-1.434	-1.898
H13	2.508	1.918
H14	1.209	4.041
H15	-1.209	4.041
H16	-2.508	1.918
H17	2.508	-1.918
H18	1.209	-4.041
H19	-1.209	-4.041
H20	-2.508	-1.918

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		1.5075	1.4133	2.0664	1.3559	2.3478	2.7296	2.4273	2.7498	3.8552	4.0990	3.4080	2.1454	3.3256	3.8049	3.4195	3.2228	4.8211	5.1634	4.1805
C2	1.5075		2.0664	1.4133	2.7498	3.8552	4.0990	3.4080	1.3559	2.3478	2.7296	2.4273	3.2228	4.8211	5.1634	4.1805	2.1454	3.3256	3.8049	3.4195
C3	1.4133	2.0664		1.5075	2.4273	2.7296	2.3478	1.3559	3.4080	4.0990	3.8552	2.7498	3.4195	3.8049	3.3256	2.1454	4.1805	5.1634	4.8211	3.2228
C4	2.0664	1.4133	1.5075		3.4080	4.0990	3.8552	2.7498	2.4273	2.7296	2.3478	1.3559	4.1805	5.1634	4.8211	3.2228	3.4195	3.8049	3.3256	2.1454
C5	1.3559	2.7498	2.4273	3.4080		1.4168	2.4375	2.8678	3.7963	5.0552	5.4304	4.7578	1.0747	2.1547	3.4027	3.9424	3.9648	5.9435	6.5008	5.4870
C6	2.3478	3.8552	2.7296	4.0990	1.4168		1.3718	2.4375	5.0552	6.2029	6.3527	5.4304	2.1729	1.0756	2.1153	3.4064	5.3403	7.1617	7.3897	5.9499
C7	2.7296	4.0990	2.3478	3.8552	2.4375	1.3718		1.4168	5.4304	6.3527	6.2029	5.0552	3.4064	2.1153	1.0756	2.1729	5.9499	7.3897	7.1617	5.3403
C8	2.4273	3.4080	1.3559	2.7498	2.8678	2.4375	1.4168		4.7578	5.4304	5.0552	3.7963	3.9424	3.4027	2.1547	1.0747	5.4870	6.5008	5.9435	3.9648
C9	2.7498	1.3559	3.4080	2.4273	3.7963	5.0552	5.4304	4.7578		1.4168	2.4375	2.8678	3.9648	5.9435	6.5008	5.4870	1.0747	2.1547	3.4027	3.9424
C10	3.8552	2.3478	4.0990	2.7296	5.0552	6.2029	6.3527	5.4304	1.4168		1.3718	2.4375	5.3403	7.1617	7.3897	5.9499	2.1729	1.0756	2.1153	3.4064
C11	4.0990	2.7296	3.8552	2.3478	5.4304	6.3527	6.2029	5.0552	2.4375	1.3718		1.4168	5.9499	7.3897	7.1617	5.3403	3.4064	2.1153	1.0756	2.1729
C12	3.4080	2.4273	2.7498	1.3559	4.7578	5.4304	5.0552	3.7963	2.8678	2.4375	1.4168		5.4870	6.5008	5.9435	3.9648	3.9424	3.4027	2.1547	1.0747
H13	2.1454	3.2228	3.4195	4.1805	1.0747	2.1729	3.4064	3.9424	3.9648	5.3403	5.9499	5.4870		2.4889	4.2810	5.0169	3.8366	6.0994	7.0239	6.3157
H14	3.3256	4.8211	3.8049	5.1634	2.1547	1.0756	2.1153	3.4027	5.9435	7.1617	7.3897	6.5008	2.4889		2.4183	4.2810	6.0994	8.0823	8.4363	7.0239
H15	3.8049	5.1634	3.3256	4.8211	3.4027	2.1153	1.0756	2.1547	6.5008	7.3897	7.1617	5.9435	4.2810	2.4183		2.4889	7.0239	8.4363	8.0823	6.0994
H16	3.4195	4.1805	2.1454	3.2228	3.9424	3.4064	2.1729	1.0747	5.4870	5.9499	5.3403	3.9648	5.0169	4.2810	2.4889		6.3157	7.0239	6.0994	3.8366
H17	3.2228	2.1454	4.1805	3.4195	3.9648	5.3403	5.9499	5.4870	1.0747	2.1729	3.4064	3.9424	3.8366	6.0994	7.0239	6.3157		2.4889	4.2810	5.0169
H18	4.8211	3.3256	5.1634	3.8049	5.9435	7.1617	7.3897	6.5008	2.1547	1.0756	2.1153	3.4027	6.0994	8.0823	8.4363	7.0239	2.4889		2.4183	4.2810
H19	5.1634	3.8049	4.8211	3.3256	6.5008	7.3897	7.1617	5.9435	3.4027	2.1153	1.0756	2.1547	7.0239	8.4363	8.0823	6.0994	4.2810	2.4183		2.4889
H20	4.1805	3.4195	3.2228	2.1454	5.4870	5.9499	5.3403	3.9648	3.9424	3.4064	2.1729	1.0747	6.3157	7.0239	6.0994	3.8366	5.0169	4.2810	2.4889

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	147.563
C1	C3	C4	90.000	C1	C3	C8	122.437
C1	C5	C6	115.697	C1	C5	H13	123.511
C2	C1	C3	90.000	C2	C1	C5	147.563
C2	C4	C3	90.000	C2	C4	C12	122.437
C2	C9	C10	115.697	C2	C9	H17	123.511
C3	C1	C5	122.437	C3	C4	C12	147.563
C3	C8	C7	115.697	C3	C8	H16	123.511
C4	C2	C9	122.437	C4	C3	C8	147.563
C4	C12	C11	115.697	C4	C12	H20	123.511
C5	C6	C7	121.867	C5	C6	H14	119.024
C6	C5	H13	120.793	C6	C7	C8	121.867
C6	C7	H15	119.109	C7	C6	H14	119.109
C7	C8	H16	120.793	C8	C7	H15	119.024
C9	C10	C11	121.867	C9	C10	H18	119.024
C10	C9	H17	120.793	C10	C11	C12	121.867
C10	C11	H19	119.109	C11	C10	H18	119.109
C11	C12	H20	120.793	C12	C11	H19	119.024

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.008
2	C	0.008
3	C	0.008
4	C	0.008
5	C	-0.110
6	C	-0.091
7	C	-0.091
8	C	-0.110
9	C	-0.110
10	C	-0.091
11	C	-0.091
12	C	-0.110
13	H	0.092
14	H	0.100
15	H	0.100
16	H	0.092
17	H	0.092
18	H	0.100
19	H	0.100
20	H	0.092

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	-76.524	0.000	0.000
y	0.000	-60.152	0.000
z	0.000	0.000	-60.238

Traceless
	x	y	z
x	-16.329	0.000	0.000
y	0.000	8.229	0.000
z	0.000	0.000	8.101

Polar
3z²-r²	16.201
x²-y²	-16.372
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	7.431	0.000	0.000
y	0.000	18.599	0.000
z	0.000	0.000	28.576

<r²> (average value of r²) Å²

<r²>	555.637
(<r²>)^1/2	23.572

All results from a given calculation for C₁₂H₈ (biphenylene)

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

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)