CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-461.656580
Energy at 298.15K	-461.664267
HF Energy	-461.656580
Nuclear repulsion energy	592.938428

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 HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3092	0.00
2	A_g	3206	3078	0.00
3	A_g	1732	1663	0.00
4	A_g	1530	1469	0.00
5	A_g	1442	1385	0.00
6	A_g	1197	1150	0.00
7	A_g	1153	1107	0.00
8	A_g	1026	985	0.00
9	A_g	789	757	0.00
10	A_g	404	388	0.00
11	A_u	957	919	0.00
12	A_u	891	855	0.00
13	A_u	705	677	0.00
14	A_u	564	541	0.00
15	A_u	145	140	0.00
16	B_1g	956	918	0.00
17	B_1g	883	848	0.00
18	B_1g	652	626	0.00
19	B_1g	448	430	0.00
20	B_1u	3220	3091	26.38
21	B_1u	3205	3077	11.69
22	B_1u	1655	1589	0.19
23	B_1u	1471	1412	38.40
24	B_1u	1325	1272	28.41
25	B_1u	1187	1140	8.45
26	B_1u	1056	1014	0.06
27	B_1u	1006	966	25.41
28	B_1u	629	604	4.17
29	B_2g	929	892	0.00
30	B_2g	758	728	0.00
31	B_2g	424	407	0.00
32	B_2g	318	305	0.00
33	B_2u	3215	3087	32.82
34	B_2u	3193	3066	0.23
35	B_2u	1653	1587	1.80
36	B_2u	1488	1429	6.29
37	B_2u	1299	1248	4.93
38	B_2u	1158	1112	13.68
39	B_2u	1082	1039	0.29
40	B_2u	741	712	0.53
41	B_2u	215	207	0.82
42	B_3g	3214	3086	0.00
43	B_3g	3193	3066	0.00
44	B_3g	1665	1599	0.00
45	B_3g	1490	1430	0.00
46	B_3g	1314	1262	0.00
47	B_3g	1121	1076	0.00
48	B_3g	1008	967	0.00
49	B_3g	616	592	0.00
50	B_3g	569	547	0.00
51	B_3u	928	891	8.91
52	B_3u	748	718	151.79
53	B_3u	373	358	2.22
54	B_3u	100	96	3.01

Unscaled Zero Point Vibrational Energy (zpe) 34732.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33346.4 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 HSEh1PBE/TZVP

A	B	C
0.09478	0.02265	0.01828

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.708	0.750
C2	0.708	-0.750
C3	-0.708	0.750
C4	-0.708	-0.750
C5	1.438	1.904
C6	0.691	3.103
C7	-0.691	3.103
C8	-1.438	1.904
C9	1.438	-1.904
C10	0.691	-3.103
C11	-0.691	-3.103
C12	-1.438	-1.904
H13	2.522	1.925
H14	1.217	4.051
H15	-1.217	4.051
H16	-2.522	1.925
H17	2.522	-1.925
H18	1.217	-4.051
H19	-1.217	-4.051
H20	-2.522	-1.925

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		1.5005	1.4159	2.0631	1.3657	2.3529	2.7373	2.4368	2.7532	3.8533	4.0994	3.4136	2.1607	3.3399	3.8212	3.4364	3.2318	4.8282	5.1729	4.1935
C2	1.5005		2.0631	1.4159	2.7532	3.8533	4.0994	3.4136	1.3657	2.3529	2.7373	2.4368	3.2318	4.8282	5.1729	4.1935	2.1607	3.3399	3.8212	3.4364
C3	1.4159	2.0631		1.5005	2.4368	2.7373	2.3529	1.3657	3.4136	4.0994	3.8533	2.7532	3.4364	3.8212	3.3399	2.1607	4.1935	5.1729	4.8282	3.2318
C4	2.0631	1.4159	1.5005		3.4136	4.0994	3.8533	2.7532	2.4368	2.7373	2.3529	1.3657	4.1935	5.1729	4.8282	3.2318	3.4364	3.8212	3.3399	2.1607
C5	1.3657	2.7532	2.4368	3.4136		1.4124	2.4434	2.8763	3.8088	5.0629	5.4413	4.7728	1.0836	2.1580	3.4145	3.9597	3.9795	5.9596	6.5206	5.5083
C6	2.3529	3.8533	2.7373	4.0994	1.4124		1.3822	2.4434	5.0629	6.2061	6.3581	5.4413	2.1769	1.0842	2.1307	3.4219	5.3506	7.1734	7.4042	5.9665
C7	2.7373	4.0994	2.3529	3.8533	2.4434	1.3822		1.4124	5.4413	6.3581	6.2061	5.0629	3.4219	2.1307	1.0842	2.1769	5.9665	7.4042	7.1734	5.3506
C8	2.4368	3.4136	1.3657	2.7532	2.8763	2.4434	1.4124		4.7728	5.4413	5.0629	3.8088	3.9597	3.4145	2.1580	1.0836	5.5083	6.5206	5.9596	3.9795
C9	2.7532	1.3657	3.4136	2.4368	3.8088	5.0629	5.4413	4.7728		1.4124	2.4434	2.8763	3.9795	5.9596	6.5206	5.5083	1.0836	2.1580	3.4145	3.9597
C10	3.8533	2.3529	4.0994	2.7373	5.0629	6.2061	6.3581	5.4413	1.4124		1.3822	2.4434	5.3506	7.1734	7.4042	5.9665	2.1769	1.0842	2.1307	3.4219
C11	4.0994	2.7373	3.8533	2.3529	5.4413	6.3581	6.2061	5.0629	2.4434	1.3822		1.4124	5.9665	7.4042	7.1734	5.3506	3.4219	2.1307	1.0842	2.1769
C12	3.4136	2.4368	2.7532	1.3657	4.7728	5.4413	5.0629	3.8088	2.8763	2.4434	1.4124		5.5083	6.5206	5.9596	3.9795	3.9597	3.4145	2.1580	1.0836
H13	2.1607	3.2318	3.4364	4.1935	1.0836	2.1769	3.4219	3.9597	3.9795	5.3506	5.9665	5.5083		2.4945	4.3010	5.0430	3.8495	6.1165	7.0490	6.3444
H14	3.3399	4.8282	3.8212	5.1729	2.1580	1.0842	2.1307	3.4145	5.9596	7.1734	7.4042	6.5206	2.4945		2.4342	4.3010	6.1165	8.1022	8.4599	7.0490
H15	3.8212	5.1729	3.3399	4.8282	3.4145	2.1307	1.0842	2.1580	6.5206	7.4042	7.1734	5.9596	4.3010	2.4342		2.4945	7.0490	8.4599	8.1022	6.1165
H16	3.4364	4.1935	2.1607	3.2318	3.9597	3.4219	2.1769	1.0836	5.5083	5.9665	5.3506	3.9795	5.0430	4.3010	2.4945		6.3444	7.0490	6.1165	3.8495
H17	3.2318	2.1607	4.1935	3.4364	3.9795	5.3506	5.9665	5.5083	1.0836	2.1769	3.4219	3.9597	3.8495	6.1165	7.0490	6.3444		2.4945	4.3010	5.0430
H18	4.8282	3.3399	5.1729	3.8212	5.9596	7.1734	7.4042	6.5206	2.1580	1.0842	2.1307	3.4145	6.1165	8.1022	8.4599	7.0490	2.4945		2.4342	4.3010
H19	5.1729	3.8212	4.8282	3.3399	6.5206	7.4042	7.1734	5.9596	3.4145	2.1307	1.0842	2.1580	7.0490	8.4599	8.1022	6.1165	4.3010	2.4342		2.4945
H20	4.1935	3.4364	3.2318	2.1607	5.5083	5.9665	5.3506	3.9795	3.9597	3.4219	2.1769	1.0836	6.3444	7.0490	6.1165	3.8495	5.0430	4.3010	2.4945

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	147.681
C1	C3	C4	90.000	C1	C3	C8	122.319
C1	C5	C6	115.748	C1	C5	H13	123.396
C2	C1	C3	90.000	C2	C1	C5	147.681
C2	C4	C3	90.000	C2	C4	C12	122.319
C2	C9	C10	115.748	C2	C9	H17	123.396
C3	C1	C5	122.319	C3	C4	C12	147.681
C3	C8	C7	115.748	C3	C8	H16	123.396
C4	C2	C9	122.319	C4	C3	C8	147.681
C4	C12	C11	115.748	C4	C12	H20	123.396
C5	C6	C7	121.933	C5	C6	H14	119.044
C6	C5	H13	120.856	C6	C7	C8	121.933
C6	C7	H15	119.023	C7	C6	H14	119.023
C7	C8	H16	120.856	C8	C7	H15	119.044
C9	C10	C11	121.933	C9	C10	H18	119.044
C10	C9	H17	120.856	C10	C11	C12	121.933
C10	C11	H19	119.023	C11	C10	H18	119.023
C11	C12	H20	120.856	C12	C11	H19	119.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.032
2	C	0.032
3	C	0.032
4	C	0.032
5	C	-0.160
6	C	-0.105
7	C	-0.105
8	C	-0.160
9	C	-0.160
10	C	-0.105
11	C	-0.105
12	C	-0.160
13	H	0.117
14	H	0.115
15	H	0.115
16	H	0.117
17	H	0.117
18	H	0.115
19	H	0.115
20	H	0.117

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	-75.147	0.000	0.000
y	0.000	-60.146	0.000
z	0.000	0.000	-59.923

Traceless
	x	y	z
x	-15.112	0.000	0.000
y	0.000	7.389	0.000
z	0.000	0.000	7.724

Polar
3z²-r²	15.447
x²-y²	-15.001
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	9.656	0.000	0.000
y	0.000	19.813	0.000
z	0.000	0.000	31.997

<r²> (average value of r²) Å²

<r²>	557.236
(<r²>)^1/2	23.606

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HSEh1PBE/TZVP

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: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)