CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-458.847138
Energy at 298.15K	-458.855840
HF Energy	-458.847138
Nuclear repulsion energy	592.986838

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3392	3063	0.00
2	A_g	3371	3044	0.00
3	A_g	1864	1683	0.00
4	A_g	1628	1470	0.00
5	A_g	1568	1416	0.00
6	A_g	1312	1185	0.00
7	A_g	1210	1093	0.00
8	A_g	1081	976	0.00
9	A_g	848	766	0.00
10	A_g	430	388	0.00
11	A_u	1166	1053	0.00
12	A_u	1059	957	0.00
13	A_u	923	833	0.00
14	A_u	660	596	0.00
15	A_u	169	152	0.00
16	B_1g	1163	1050	0.00
17	B_1g	1034	934	0.00
18	B_1g	813	734	0.00
19	B_1g	518	468	0.00
20	B_1u	3391	3062	53.93
21	B_1u	3371	3043	34.14
22	B_1u	1799	1624	0.15
23	B_1u	1604	1448	66.50
24	B_1u	1370	1237	12.09
25	B_1u	1276	1152	20.03
26	B_1u	1142	1031	0.46
27	B_1u	1036	935	30.98
28	B_1u	696	629	4.24
29	B_2g	1108	1000	0.00
30	B_2g	880	794	0.00
31	B_2g	482	435	0.00
32	B_2g	361	326	0.00
33	B_2u	3385	3056	62.29
34	B_2u	3354	3029	1.75
35	B_2u	1809	1633	0.63
36	B_2u	1620	1463	14.49
37	B_2u	1427	1288	0.42
38	B_2u	1254	1133	8.21
39	B_2u	1176	1062	0.17
40	B_2u	805	727	0.87
41	B_2u	230	208	0.89
42	B_3g	3384	3055	0.00
43	B_3g	3354	3028	0.00
44	B_3g	1821	1644	0.00
45	B_3g	1625	1467	0.00
46	B_3g	1460	1319	0.00
47	B_3g	1207	1090	0.00
48	B_3g	1123	1014	0.00
49	B_3g	683	617	0.00
50	B_3g	627	566	0.00
51	B_3u	1096	990	12.67
52	B_3u	863	779	189.46
53	B_3u	437	395	4.77
54	B_3u	119	107	3.73

Unscaled Zero Point Vibrational Energy (zpe) 37791.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 34121.9 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

A	B	C
0.09521	0.02256	0.01824

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

Geometric Data calculated at HF/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.757
C2	0.709	-0.757
C3	-0.709	0.757
C4	-0.709	-0.757
C5	1.436	1.905
C6	0.688	3.111
C7	-0.688	3.111
C8	-1.436	1.905
C9	1.436	-1.905
C10	0.688	-3.111
C11	-0.688	-3.111
C12	-1.436	-1.905
H13	2.508	1.927
H14	1.212	4.047
H15	-1.212	4.047
H16	-2.508	1.927
H17	2.508	-1.927
H18	1.212	-4.047
H19	-1.212	-4.047
H20	-2.508	-1.927

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		1.5139	1.4179	2.0742	1.3587	2.3537	2.7371	2.4325	2.7594	3.8675	4.1121	3.4184	2.1455	3.3284	3.8101	3.4227	3.2306	4.8303	5.1740	4.1890
C2	1.5139		2.0742	1.4179	2.7594	3.8675	4.1121	3.4184	1.3587	2.3537	2.7371	2.4325	3.2306	4.8303	5.1740	4.1890	2.1455	3.3284	3.8101	3.4227
C3	1.4179	2.0742		1.5139	2.4325	2.7371	2.3537	1.3587	3.4184	4.1121	3.8675	2.7594	3.4227	3.8101	3.3284	2.1455	4.1890	5.1740	4.8303	3.2306
C4	2.0742	1.4179	1.5139		3.4184	4.1121	3.8675	2.7594	2.4325	2.7371	2.3537	1.3587	4.1890	5.1740	4.8303	3.2306	3.4227	3.8101	3.3284	2.1455
C5	1.3587	2.7594	2.4325	3.4184		1.4183	2.4421	2.8712	3.8101	5.0710	5.4467	4.7708	1.0723	2.1536	3.4059	3.9433	3.9788	5.9563	6.5146	5.4982
C6	2.3537	3.8675	2.7371	4.1121	1.4183		1.3766	2.4421	5.0710	6.2211	6.3715	5.4467	2.1707	1.0732	2.1189	3.4082	5.3556	7.1767	7.4056	5.9654
C7	2.7371	4.1121	2.3537	3.8675	2.4421	1.3766		1.4183	5.4467	6.3715	6.2211	5.0710	3.4082	2.1189	1.0732	2.1707	5.9654	7.4056	7.1767	5.3556
C8	2.4325	3.4184	1.3587	2.7594	2.8712	2.4421	1.4183		4.7708	5.4467	5.0710	3.8101	3.9433	3.4059	2.1536	1.0723	5.4982	6.5146	5.9563	3.9788
C9	2.7594	1.3587	3.4184	2.4325	3.8101	5.0710	5.4467	4.7708		1.4183	2.4421	2.8712	3.9788	5.9563	6.5146	5.4982	1.0723	2.1536	3.4059	3.9433
C10	3.8675	2.3537	4.1121	2.7371	5.0710	6.2211	6.3715	5.4467	1.4183		1.3766	2.4421	5.3556	7.1767	7.4056	5.9654	2.1707	1.0732	2.1189	3.4082
C11	4.1121	2.7371	3.8675	2.3537	5.4467	6.3715	6.2211	5.0710	2.4421	1.3766		1.4183	5.9654	7.4056	7.1767	5.3556	3.4082	2.1189	1.0732	2.1707
C12	3.4184	2.4325	2.7594	1.3587	4.7708	5.4467	5.0710	3.8101	2.8712	2.4421	1.4183		5.4982	6.5146	5.9563	3.9788	3.9433	3.4059	2.1536	1.0723
H13	2.1455	3.2306	3.4227	4.1890	1.0723	2.1707	3.4082	3.9433	3.9788	5.3556	5.9654	5.4982		2.4847	4.2820	5.0153	3.8532	6.1124	7.0373	6.3246
H14	3.3284	4.8303	3.8101	5.1740	2.1536	1.0732	2.1189	3.4059	5.9563	7.1767	7.4056	6.5146	2.4847		2.4249	4.2820	6.1124	8.0941	8.4495	7.0373
H15	3.8101	5.1740	3.3284	4.8303	3.4059	2.1189	1.0732	2.1536	6.5146	7.4056	7.1767	5.9563	4.2820	2.4249		2.4847	7.0373	8.4495	8.0941	6.1124
H16	3.4227	4.1890	2.1455	3.2306	3.9433	3.4082	2.1707	1.0723	5.4982	5.9654	5.3556	3.9788	5.0153	4.2820	2.4847		6.3246	7.0373	6.1124	3.8532
H17	3.2306	2.1455	4.1890	3.4227	3.9788	5.3556	5.9654	5.4982	1.0723	2.1707	3.4082	3.9433	3.8532	6.1124	7.0373	6.3246		2.4847	4.2820	5.0153
H18	4.8303	3.3284	5.1740	3.8101	5.9563	7.1767	7.4056	6.5146	2.1536	1.0732	2.1189	3.4059	6.1124	8.0941	8.4495	7.0373	2.4847		2.4249	4.2820
H19	5.1740	3.8101	4.8303	3.3284	6.5146	7.4056	7.1767	5.9563	3.4059	2.1189	1.0732	2.1536	7.0373	8.4495	8.0941	6.1124	4.2820	2.4249		2.4847
H20	4.1890	3.4227	3.2306	2.1455	5.4982	5.9654	5.3556	3.9788	3.9433	3.4082	2.1707	1.0723	6.3246	7.0373	6.1124	3.8532	5.0153	4.2820	2.4847

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	147.671
C1	C3	C4	90.000	C1	C3	C8	122.329
C1	C5	C6	115.875	C1	C5	H13	123.479
C2	C1	C3	90.000	C2	C1	C5	147.671
C2	C4	C3	90.000	C2	C4	C12	122.329
C2	C9	C10	115.875	C2	C9	H17	123.479
C3	C1	C5	122.329	C3	C4	C12	147.671
C3	C8	C7	115.875	C3	C8	H16	123.479
C4	C2	C9	122.329	C4	C3	C8	147.671
C4	C12	C11	115.875	C4	C12	H20	123.479
C5	C6	C7	121.796	C5	C6	H14	118.967
C6	C5	H13	120.646	C6	C7	C8	121.796
C6	C7	H15	119.237	C7	C6	H14	119.237
C7	C8	H16	120.646	C8	C7	H15	118.967
C9	C10	C11	121.796	C9	C10	H18	118.967
C10	C9	H17	120.646	C10	C11	C12	121.796
C10	C11	H19	119.237	C11	C10	H18	119.237
C11	C12	H20	120.646	C12	C11	H19	118.967

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.118
2	C	-0.118
3	C	-0.118
4	C	-0.118
5	C	-0.089
6	C	-0.213
7	C	-0.213
8	C	-0.089
9	C	-0.089
10	C	-0.213
11	C	-0.213
12	C	-0.089
13	H	0.223
14	H	0.196
15	H	0.196
16	H	0.223
17	H	0.223
18	H	0.196
19	H	0.196
20	H	0.223

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	-76.221	0.000	0.000
y	0.000	-60.503	0.000
z	0.000	0.000	-60.040

Traceless
	x	y	z
x	-15.949	0.000	0.000
y	0.000	7.628	0.000
z	0.000	0.000	8.321

Polar
3z²-r²	16.643
x²-y²	-15.718
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	5.092	0.000	0.000
y	0.000	17.724	0.000
z	0.000	0.000	26.993

<r²> (average value of r²) Å²

<r²>	558.317
(<r²>)^1/2	23.629

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)