CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-458.968906
Energy at 298.15K	-458.976846
HF Energy	-458.968906
Nuclear repulsion energy	589.559458

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3129	0.00
2	A_g	3230	3111	0.00
3	A_g	1731	1668	0.00
4	A_g	1515	1459	0.00
5	A_g	1453	1399	0.00
6	A_g	1240	1195	0.00
7	A_g	1117	1076	0.00
8	A_g	1025	987	0.00
9	A_g	790	761	0.00
10	A_g	401	387	0.00
11	A_u	1025	988	0.00
12	A_u	925	891	0.00
13	A_u	812	782	0.00
14	A_u	603	581	0.00
15	A_u	153	147	0.00
16	B_1g	1024	987	0.00
17	B_1g	911	877	0.00
18	B_1g	750	722	0.00
19	B_1g	468	451	0.00
20	B_1u	3247	3128	19.22
21	B_1u	3229	3111	15.39
22	B_1u	1644	1583	2.43
23	B_1u	1473	1419	44.04
24	B_1u	1319	1271	15.22
25	B_1u	1231	1186	6.82
26	B_1u	1054	1016	0.23
27	B_1u	997	960	15.22
28	B_1u	651	627	3.91
29	B_2g	972	937	0.00
30	B_2g	779	750	0.00
31	B_2g	429	413	0.00
32	B_2g	324	312	0.00
33	B_2u	3242	3123	21.47
34	B_2u	3215	3097	0.71
35	B_2u	1636	1576	0.97
36	B_2u	1504	1449	14.67
37	B_2u	1323	1275	1.26
38	B_2u	1170	1127	10.16
39	B_2u	1097	1056	0.64
40	B_2u	748	721	0.35
41	B_2u	209	202	1.09
42	B_3g	3241	3122	0.00
43	B_3g	3215	3097	0.00
44	B_3g	1673	1611	0.00
45	B_3g	1507	1452	0.00
46	B_3g	1357	1307	0.00
47	B_3g	1135	1093	0.00
48	B_3g	1045	1007	0.00
49	B_3g	638	615	0.00
50	B_3g	578	557	0.00
51	B_3u	965	930	10.39
52	B_3u	766	738	178.63
53	B_3u	389	375	4.81
54	B_3u	104	100	4.55

Unscaled Zero Point Vibrational Energy (zpe) 35263.1 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 33968.9 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 HSEh1PBE/3-21G

A	B	C
0.09392	0.02233	0.01804

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.715	0.761
C2	0.715	-0.761
C3	-0.715	0.761
C4	-0.715	-0.761
C5	1.444	1.918
C6	0.693	3.124
C7	-0.693	3.124
C8	-1.444	1.918
C9	1.444	-1.918
C10	0.693	-3.124
C11	-0.693	-3.124
C12	-1.444	-1.918
H13	2.527	1.939
H14	1.222	4.071
H15	-1.222	4.071
H16	-2.527	1.939
H17	2.527	-1.939
H18	1.222	-4.071
H19	-1.222	-4.071
H20	-2.527	-1.939

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		1.5227	1.4301	2.0890	1.3674	2.3627	2.7505	2.4495	2.7769	3.8853	4.1327	3.4412	2.1609	3.3481	3.8347	3.4493	3.2517	4.8587	5.2060	4.2192
C2	1.5227		2.0890	1.4301	2.7769	3.8853	4.1327	3.4412	1.3674	2.3627	2.7505	2.4495	3.2517	4.8587	5.2060	4.2192	2.1609	3.3481	3.8347	3.4493
C3	1.4301	2.0890		1.5227	2.4495	2.7505	2.3627	1.3674	3.4412	4.1327	3.8853	2.7769	3.4493	3.8347	3.3481	2.1609	4.2192	5.2060	4.8587	3.2517
C4	2.0890	1.4301	1.5227		3.4412	4.1327	3.8853	2.7769	2.4495	2.7505	2.3627	1.3674	4.2192	5.2060	4.8587	3.2517	3.4493	3.8347	3.3481	2.1609
C5	1.3674	2.7769	2.4495	3.4412		1.4204	2.4542	2.8883	3.8362	5.0976	5.4764	4.8020	1.0832	2.1641	3.4268	3.9714	4.0059	5.9930	6.5556	5.5358
C6	2.3627	3.8853	2.7505	4.1327	1.4204		1.3867	2.4542	5.0976	6.2478	6.3999	5.4764	2.1835	1.0845	2.1367	3.4317	5.3844	7.2141	7.4453	6.0001
C7	2.7505	4.1327	2.3627	3.8853	2.4542	1.3867		1.4204	5.4764	6.3999	6.2478	5.0976	3.4317	2.1367	1.0845	2.1835	6.0001	7.4453	7.2141	5.3844
C8	2.4495	3.4412	1.3674	2.7769	2.8883	2.4542	1.4204		4.8020	5.4764	5.0976	3.8362	3.9714	3.4268	2.1641	1.0832	5.5358	6.5556	5.9930	4.0059
C9	2.7769	1.3674	3.4412	2.4495	3.8362	5.0976	5.4764	4.8020		1.4204	2.4542	2.8883	4.0059	5.9930	6.5556	5.5358	1.0832	2.1641	3.4268	3.9714
C10	3.8853	2.3627	4.1327	2.7505	5.0976	6.2478	6.3999	5.4764	1.4204		1.3867	2.4542	5.3844	7.2141	7.4453	6.0001	2.1835	1.0845	2.1367	3.4317
C11	4.1327	2.7505	3.8853	2.3627	5.4764	6.3999	6.2478	5.0976	2.4542	1.3867		1.4204	6.0001	7.4453	7.2141	5.3844	3.4317	2.1367	1.0845	2.1835
C12	3.4412	2.4495	2.7769	1.3674	4.8020	5.4764	5.0976	3.8362	2.8883	2.4542	1.4204		5.5358	6.5556	5.9930	4.0059	3.9714	3.4268	2.1641	1.0832
H13	2.1609	3.2517	3.4493	4.2192	1.0832	2.1835	3.4317	3.9714	4.0059	5.3844	6.0001	5.5358		2.4999	4.3131	5.0543	3.8772	6.1494	7.0830	6.3701
H14	3.3481	4.8587	3.8347	5.2060	2.1641	1.0845	2.1367	3.4268	5.9930	7.2141	7.4453	6.5556	2.4999		2.4442	4.3131	6.1494	8.1416	8.5006	7.0830
H15	3.8347	5.2060	3.3481	4.8587	3.4268	2.1367	1.0845	2.1641	6.5556	7.4453	7.2141	5.9930	4.3131	2.4442		2.4999	7.0830	8.5006	8.1416	6.1494
H16	3.4493	4.2192	2.1609	3.2517	3.9714	3.4317	2.1835	1.0832	5.5358	6.0001	5.3844	4.0059	5.0543	4.3131	2.4999		6.3701	7.0830	6.1494	3.8772
H17	3.2517	2.1609	4.2192	3.4493	4.0059	5.3844	6.0001	5.5358	1.0832	2.1835	3.4317	3.9714	3.8772	6.1494	7.0830	6.3701		2.4999	4.3131	5.0543
H18	4.8587	3.3481	5.2060	3.8347	5.9930	7.2141	7.4453	6.5556	2.1641	1.0845	2.1367	3.4268	6.1494	8.1416	8.5006	7.0830	2.4999		2.4442	4.3131
H19	5.2060	3.8347	4.8587	3.3481	6.5556	7.4453	7.2141	5.9930	3.4268	2.1367	1.0845	2.1641	7.0830	8.5006	8.1416	6.1494	4.3131	2.4442		2.4999
H20	4.2192	3.4493	3.2517	2.1609	5.5358	6.0001	5.3844	4.0059	3.9714	3.4317	2.1835	1.0832	6.3701	7.0830	6.1494	3.8772	5.0543	4.3131	2.4999

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	147.776
C1	C3	C4	90.000	C1	C3	C8	122.224
C1	C5	C6	115.868	C1	C5	H13	123.307
C2	C1	C3	90.000	C2	C1	C5	147.776
C2	C4	C3	90.000	C2	C4	C12	122.224
C2	C9	C10	115.868	C2	C9	H17	123.307
C3	C1	C5	122.224	C3	C4	C12	147.776
C3	C8	C7	115.868	C3	C8	H16	123.307
C4	C2	C9	122.224	C4	C3	C8	147.776
C4	C12	C11	115.868	C4	C12	H20	123.307
C5	C6	C7	121.908	C5	C6	H14	118.912
C6	C5	H13	120.826	C6	C7	C8	121.908
C6	C7	H15	119.179	C7	C6	H14	119.179
C7	C8	H16	120.826	C8	C7	H15	118.912
C9	C10	C11	121.908	C9	C10	H18	118.912
C10	C9	H17	120.826	C10	C11	C12	121.908
C10	C11	H19	119.179	C11	C10	H18	119.179
C11	C12	H20	120.826	C12	C11	H19	118.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.040
2	C	0.040
3	C	0.040
4	C	0.040
5	C	-0.275
6	C	-0.211
7	C	-0.211
8	C	-0.275
9	C	-0.275
10	C	-0.211
11	C	-0.211
12	C	-0.275
13	H	0.223
14	H	0.223
15	H	0.223
16	H	0.223
17	H	0.223
18	H	0.223
19	H	0.223
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	-76.642	0.000	0.000
y	0.000	-58.812	0.000
z	0.000	0.000	-56.935

Traceless
	x	y	z
x	-18.769	0.000	0.000
y	0.000	7.977	0.000
z	0.000	0.000	10.791

Polar
3z²-r²	21.583
x²-y²	-17.830
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	4.235	0.000	0.000
y	0.000	17.604	0.000
z	0.000	0.000	28.824

<r²> (average value of r²) Å²

<r²>	563.180
(<r²>)^1/2	23.731

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HSEh1PBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)