CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-462.190137
Energy at 298.15K	-462.198005
HF Energy	-462.190137
Nuclear repulsion energy	591.866209

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3089	0.00
2	A_g	3177	3074	0.00
3	A_g	1701	1646	0.00
4	A_g	1499	1451	0.00
5	A_g	1436	1389	0.00
6	A_g	1190	1152	0.00
7	A_g	1132	1095	0.00
8	A_g	1013	980	0.00
9	A_g	783	757	0.00
10	A_g	400	387	0.00
11	A_u	998	966	0.00
12	A_u	909	880	0.00
13	A_u	827	800	0.00
14	A_u	595	575	0.00
15	A_u	149	144	0.00
16	B_1g	999	966	0.00
17	B_1g	893	864	0.00
18	B_1g	732	708	0.00
19	B_1g	468	453	0.00
20	B_1u	3192	3088	35.26
21	B_1u	3177	3073	10.22
22	B_1u	1629	1576	0.01
23	B_1u	1463	1415	30.25
24	B_1u	1298	1256	24.34
25	B_1u	1179	1141	12.45
26	B_1u	1048	1014	0.01
27	B_1u	990	958	27.29
28	B_1u	629	609	3.68
29	B_2g	950	919	0.00
30	B_2g	765	740	0.00
31	B_2g	437	423	0.00
32	B_2g	319	309	0.00
33	B_2u	3186	3083	43.06
34	B_2u	3166	3063	0.11
35	B_2u	1621	1569	1.37
36	B_2u	1480	1432	4.95
37	B_2u	1296	1253	3.11
38	B_2u	1149	1111	13.65
39	B_2u	1077	1042	0.19
40	B_2u	736	713	0.25
41	B_2u	214	207	0.70
42	B_3g	3185	3082	0.00
43	B_3g	3165	3063	0.00
44	B_3g	1642	1588	0.00
45	B_3g	1483	1435	0.00
46	B_3g	1318	1276	0.00
47	B_3g	1111	1075	0.00
48	B_3g	1013	980	0.00
49	B_3g	618	598	0.00
50	B_3g	570	551	0.00
51	B_3u	945	915	7.82
52	B_3u	753	729	138.38
53	B_3u	381	369	3.17
54	B_3u	105	101	2.80

Unscaled Zero Point Vibrational Energy (zpe) 34690.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33563.4 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 B3LYP/aug-cc-pVTZ

A	B	C
0.09460	0.02253	0.01820

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.753
C2	0.709	-0.753
C3	-0.709	0.753
C4	-0.709	-0.753
C5	1.440	1.909
C6	0.692	3.111
C7	-0.692	3.111
C8	-1.440	1.909
C9	1.440	-1.909
C10	0.692	-3.111
C11	-0.692	-3.111
C12	-1.440	-1.909
H13	2.521	1.930
H14	1.217	4.057
H15	-1.217	4.057
H16	-2.521	1.930
H17	2.521	-1.930
H18	1.217	-4.057
H19	-1.217	-4.057
H20	-2.521	-1.930

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		1.5063	1.4182	2.0689	1.3677	2.3582	2.7431	2.4401	2.7610	3.8645	4.1107	3.4214	2.1605	3.3428	3.8245	3.4376	3.2377	4.8370	5.1816	4.1991
C2	1.5063		2.0689	1.4182	2.7610	3.8645	4.1107	3.4214	1.3677	2.3582	2.7431	2.4401	3.2377	4.8370	5.1816	4.1991	2.1605	3.3428	3.8245	3.4376
C3	1.4182	2.0689		1.5063	2.4401	2.7431	2.3582	1.3677	3.4214	4.1107	3.8645	2.7610	3.4376	3.8245	3.3428	2.1605	4.1991	5.1816	4.8370	3.2377
C4	2.0689	1.4182	1.5063		3.4214	4.1107	3.8645	2.7610	2.4401	2.7431	2.3582	1.3677	4.1991	5.1816	4.8370	3.2377	3.4376	3.8245	3.3428	2.1605
C5	1.3677	2.7610	2.4401	3.4214		1.4154	2.4473	2.8793	3.8188	5.0761	5.4546	4.7826	1.0813	2.1592	3.4164	3.9604	3.9890	5.9706	6.5313	5.5161
C6	2.3582	3.8645	2.7431	4.1107	1.4154		1.3844	2.4473	5.0761	6.2226	6.3748	5.4546	2.1768	1.0817	2.1308	3.4231	5.3630	7.1876	7.4183	5.9783
C7	2.7431	4.1107	2.3582	3.8645	2.4473	1.3844		1.4154	5.4546	6.3748	6.2226	5.0761	3.4231	2.1308	1.0817	2.1768	5.9783	7.4183	7.1876	5.3630
C8	2.4401	3.4214	1.3677	2.7610	2.8793	2.4473	1.4154		4.7826	5.4546	5.0761	3.8188	3.9604	3.4164	2.1592	1.0813	5.5161	6.5313	5.9706	3.9890
C9	2.7610	1.3677	3.4214	2.4401	3.8188	5.0761	5.4546	4.7826		1.4154	2.4473	2.8793	3.9890	5.9706	6.5313	5.5161	1.0813	2.1592	3.4164	3.9604
C10	3.8645	2.3582	4.1107	2.7431	5.0761	6.2226	6.3748	5.4546	1.4154		1.3844	2.4473	5.3630	7.1876	7.4183	5.9783	2.1768	1.0817	2.1308	3.4231
C11	4.1107	2.7431	3.8645	2.3582	5.4546	6.3748	6.2226	5.0761	2.4473	1.3844		1.4154	5.9783	7.4183	7.1876	5.3630	3.4231	2.1308	1.0817	2.1768
C12	3.4214	2.4401	2.7610	1.3677	4.7826	5.4546	5.0761	3.8188	2.8793	2.4473	1.4154		5.5161	6.5313	5.9706	3.9890	3.9604	3.4164	2.1592	1.0813
H13	2.1605	3.2377	3.4376	4.1991	1.0813	2.1768	3.4231	3.9604	3.9890	5.3630	5.9783	5.5161		2.4945	4.3007	5.0415	3.8605	6.1276	7.0584	6.3498
H14	3.3428	4.8370	3.8245	5.1816	2.1592	1.0817	2.1308	3.4164	5.9706	7.1876	7.4183	6.5313	2.4945		2.4344	4.3007	6.1276	8.1142	8.4715	7.0584
H15	3.8245	5.1816	3.3428	4.8370	3.4164	2.1308	1.0817	2.1592	6.5313	7.4183	7.1876	5.9706	4.3007	2.4344		2.4945	7.0584	8.4715	8.1142	6.1276
H16	3.4376	4.1991	2.1605	3.2377	3.9604	3.4231	2.1768	1.0813	5.5161	5.9783	5.3630	3.9890	5.0415	4.3007	2.4945		6.3498	7.0584	6.1276	3.8605
H17	3.2377	2.1605	4.1991	3.4376	3.9890	5.3630	5.9783	5.5161	1.0813	2.1768	3.4231	3.9604	3.8605	6.1276	7.0584	6.3498		2.4945	4.3007	5.0415
H18	4.8370	3.3428	5.1816	3.8245	5.9706	7.1876	7.4183	6.5313	2.1592	1.0817	2.1308	3.4164	6.1276	8.1142	8.4715	7.0584	2.4945		2.4344	4.3007
H19	5.1816	3.8245	4.8370	3.3428	6.5313	7.4183	7.1876	5.9706	3.4164	2.1308	1.0817	2.1592	7.0584	8.4715	8.1142	6.1276	4.3007	2.4344		2.4945
H20	4.1991	3.4376	3.2377	2.1605	5.5161	5.9783	5.3630	3.9890	3.9604	3.4231	2.1768	1.0813	6.3498	7.0584	6.1276	3.8605	5.0415	4.3007	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	147.713
C1	C3	C4	90.000	C1	C3	C8	122.287
C1	C5	C6	115.836	C1	C5	H13	123.393
C2	C1	C3	90.000	C2	C1	C5	147.713
C2	C4	C3	90.000	C2	C4	C12	122.287
C2	C9	C10	115.836	C2	C9	H17	123.393
C3	C1	C5	122.287	C3	C4	C12	147.713
C3	C8	C7	115.836	C3	C8	H16	123.393
C4	C2	C9	122.287	C4	C3	C8	147.713
C4	C12	C11	115.836	C4	C12	H20	123.393
C5	C6	C7	121.877	C5	C6	H14	119.086
C6	C5	H13	120.771	C6	C7	C8	121.877
C6	C7	H15	119.037	C7	C6	H14	119.037
C7	C8	H16	120.771	C8	C7	H15	119.086
C9	C10	C11	121.877	C9	C10	H18	119.086
C10	C9	H17	120.771	C10	C11	C12	121.877
C10	C11	H19	119.037	C11	C10	H18	119.037
C11	C12	H20	120.771	C12	C11	H19	119.086

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.411
2	C	0.411
3	C	0.411
4	C	0.411
5	C	-0.849
6	C	-0.308
7	C	-0.308
8	C	-0.849
9	C	-0.849
10	C	-0.308
11	C	-0.308
12	C	-0.849
13	H	0.353
14	H	0.392
15	H	0.392
16	H	0.353
17	H	0.353
18	H	0.392
19	H	0.392
20	H	0.353

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	-75.045	0.000	0.000
y	0.000	-61.509	0.000
z	0.000	0.000	-62.071

Traceless
	x	y	z
x	-13.255	0.000	0.000
y	0.000	7.049	0.000
z	0.000	0.000	6.206

Polar
3z²-r²	12.412
x²-y²	-13.536
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	11.159	0.000	0.000
y	0.000	20.908	0.000
z	0.000	0.000	34.070

<r²> (average value of r²) Å²

<r²>	560.188
(<r²>)^1/2	23.668

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)