CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-461.853768
Energy at 298.15K	-461.861531
HF Energy	-461.853768
Nuclear repulsion energy	592.322518

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3100	0.00
2	A_g	3225	3085	0.00
3	A_g	1746	1671	0.00
4	A_g	1546	1479	0.00
5	A_g	1448	1386	0.00
6	A_g	1197	1145	0.00
7	A_g	1166	1115	0.00
8	A_g	1030	985	0.00
9	A_g	786	752	0.00
10	A_g	402	385	0.00
11	A_u	991	948	0.00
12	A_u	902	863	0.00
13	A_u	786	752	0.00
14	A_u	585	559	0.00
15	A_u	147	140	0.00
16	B_1g	992	949	0.00
17	B_1g	891	853	0.00
18	B_1g	717	686	0.00
19	B_1g	461	441	0.00
20	B_1u	3240	3099	33.01
21	B_1u	3225	3085	16.23
22	B_1u	1669	1597	0.07
23	B_1u	1479	1415	33.33
24	B_1u	1339	1281	32.40
25	B_1u	1186	1135	7.74
26	B_1u	1062	1015	0.03
27	B_1u	1011	967	24.97
28	B_1u	619	592	4.19
29	B_2g	948	907	0.00
30	B_2g	763	730	0.00
31	B_2g	438	419	0.00
32	B_2g	321	307	0.00
33	B_2u	3235	3095	42.62
34	B_2u	3212	3073	0.44
35	B_2u	1672	1599	1.69
36	B_2u	1491	1426	4.30
37	B_2u	1301	1244	4.49
38	B_2u	1158	1107	13.25
39	B_2u	1078	1031	0.59
40	B_2u	733	701	0.54
41	B_2u	209	200	0.86
42	B_3g	3234	3094	0.00
43	B_3g	3212	3073	0.00
44	B_3g	1675	1602	0.00
45	B_3g	1491	1427	0.00
46	B_3g	1310	1253	0.00
47	B_3g	1122	1073	0.00
48	B_3g	992	949	0.00
49	B_3g	606	580	0.00
50	B_3g	563	539	0.00
51	B_3u	942	901	7.85
52	B_3u	752	719	158.59
53	B_3u	375	359	2.91
54	B_3u	106	101	3.13

Unscaled Zero Point Vibrational Energy (zpe) 35012.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33492.9 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 B1B95/6-31+G**

A	B	C
0.09441	0.02262	0.01825

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

Geometric Data calculated at B1B95/6-31+G**

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	1.442	1.906
C6	0.693	3.105
C7	-0.693	3.105
C8	-1.442	1.906
C9	1.442	-1.906
C10	0.693	-3.105
C11	-0.693	-3.105
C12	-1.442	-1.906
H13	2.525	1.925
H14	1.218	4.053
H15	-1.218	4.053
H16	-2.525	1.925
H17	2.525	-1.925
H18	1.218	-4.053
H19	-1.218	-4.053
H20	-2.525	-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		1.5002	1.4159	2.0628	1.3688	2.3548	2.7399	2.4406	2.7552	3.8549	4.1015	3.4167	2.1640	3.3424	3.8236	3.4400	3.2341	4.8304	5.1751	4.1964
C2	1.5002		2.0628	1.4159	2.7552	3.8549	4.1015	3.4167	1.3688	2.3548	2.7399	2.4406	3.2341	4.8304	5.1751	4.1964	2.1640	3.3424	3.8236	3.4400
C3	1.4159	2.0628		1.5002	2.4406	2.7399	2.3548	1.3688	3.4167	4.1015	3.8549	2.7552	3.4400	3.8236	3.3424	2.1640	4.1964	5.1751	4.8304	3.2341
C4	2.0628	1.4159	1.5002		3.4167	4.1015	3.8549	2.7552	2.4406	2.7399	2.3548	1.3688	4.1964	5.1751	4.8304	3.2341	3.4400	3.8236	3.3424	2.1640
C5	1.3688	2.7552	2.4406	3.4167		1.4138	2.4484	2.8835	3.8112	5.0661	5.4462	4.7791	1.0834	2.1594	3.4184	3.9668	3.9812	5.9632	6.5255	5.5147
C6	2.3548	3.8549	2.7399	4.1015	1.4138		1.3857	2.4484	5.0661	6.2096	6.3623	5.4462	2.1789	1.0841	2.1331	3.4272	5.3535	7.1774	7.4087	5.9714
C7	2.7399	4.1015	2.3548	3.8549	2.4484	1.3857		1.4138	5.4462	6.3623	6.2096	5.0661	3.4272	2.1331	1.0841	2.1789	5.9714	7.4087	7.1774	5.3535
C8	2.4406	3.4167	1.3688	2.7552	2.8835	2.4484	1.4138		4.7791	5.4462	5.0661	3.8112	3.9668	3.4184	2.1594	1.0834	5.5147	6.5255	5.9632	3.9812
C9	2.7552	1.3688	3.4167	2.4406	3.8112	5.0661	5.4462	4.7791		1.4138	2.4484	2.8835	3.9812	5.9632	6.5255	5.5147	1.0834	2.1594	3.4184	3.9668
C10	3.8549	2.3548	4.1015	2.7399	5.0661	6.2096	6.3623	5.4462	1.4138		1.3857	2.4484	5.3535	7.1774	7.4087	5.9714	2.1789	1.0841	2.1331	3.4272
C11	4.1015	2.7399	3.8549	2.3548	5.4462	6.3623	6.2096	5.0661	2.4484	1.3857		1.4138	5.9714	7.4087	7.1774	5.3535	3.4272	2.1331	1.0841	2.1789
C12	3.4167	2.4406	2.7552	1.3688	4.7791	5.4462	5.0661	3.8112	2.8835	2.4484	1.4138		5.5147	6.5255	5.9632	3.9812	3.9668	3.4184	2.1594	1.0834
H13	2.1640	3.2341	3.4400	4.1964	1.0834	2.1789	3.4272	3.9668	3.9812	5.3535	5.9714	5.5147		2.4975	4.3054	5.0500	3.8508	6.1200	7.0536	6.3506
H14	3.3424	4.8304	3.8236	5.1751	2.1594	1.0841	2.1331	3.4184	5.9632	7.1774	7.4087	6.5255	2.4975		2.4354	4.3054	6.1200	8.1067	8.4646	7.0536
H15	3.8236	5.1751	3.3424	4.8304	3.4184	2.1331	1.0841	2.1594	6.5255	7.4087	7.1774	5.9632	4.3054	2.4354		2.4975	7.0536	8.4646	8.1067	6.1200
H16	3.4400	4.1964	2.1640	3.2341	3.9668	3.4272	2.1789	1.0834	5.5147	5.9714	5.3535	3.9812	5.0500	4.3054	2.4975		6.3506	7.0536	6.1200	3.8508
H17	3.2341	2.1640	4.1964	3.4400	3.9812	5.3535	5.9714	5.5147	1.0834	2.1789	3.4272	3.9668	3.8508	6.1200	7.0536	6.3506		2.4975	4.3054	5.0500
H18	4.8304	3.3424	5.1751	3.8236	5.9632	7.1774	7.4087	6.5255	2.1594	1.0841	2.1331	3.4184	6.1200	8.1067	8.4646	7.0536	2.4975		2.4354	4.3054
H19	5.1751	3.8236	4.8304	3.3424	6.5255	7.4087	7.1774	5.9632	3.4184	2.1331	1.0841	2.1594	7.0536	8.4646	8.1067	6.1200	4.3054	2.4354		2.4975
H20	4.1964	3.4400	3.2341	2.1640	5.5147	5.9714	5.3535	3.9812	3.9668	3.4272	2.1789	1.0834	6.3506	7.0536	6.1200	3.8508	5.0500	4.3054	2.4975

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	147.583
C1	C3	C4	90.000	C1	C3	C8	122.417
C1	C5	C6	115.598	C1	C5	H13	123.463
C2	C1	C3	90.000	C2	C1	C5	147.583
C2	C4	C3	90.000	C2	C4	C12	122.417
C2	C9	C10	115.598	C2	C9	H17	123.463
C3	C1	C5	122.417	C3	C4	C12	147.583
C3	C8	C7	115.598	C3	C8	H16	123.463
C4	C2	C9	122.417	C4	C3	C8	147.583
C4	C12	C11	115.598	C4	C12	H20	123.463
C5	C6	C7	121.985	C5	C6	H14	119.059
C6	C5	H13	120.939	C6	C7	C8	121.985
C6	C7	H15	118.956	C7	C6	H14	118.956
C7	C8	H16	120.939	C8	C7	H15	119.059
C9	C10	C11	121.985	C9	C10	H18	119.059
C10	C9	H17	120.939	C10	C11	C12	121.985
C10	C11	H19	118.956	C11	C10	H18	118.956
C11	C12	H20	120.939	C12	C11	H19	119.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.087
3	C	-0.087
4	C	-0.087
5	C	-0.091
6	C	-0.129
7	C	-0.129
8	C	-0.091
9	C	-0.091
10	C	-0.129
11	C	-0.129
12	C	-0.091
13	H	0.159
14	H	0.149
15	H	0.149
16	H	0.159
17	H	0.159
18	H	0.149
19	H	0.149
20	H	0.159

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	-75.178	0.000	0.000
y	0.000	-60.143	0.000
z	0.000	0.000	-60.218

Traceless
	x	y	z
x	-14.997	0.000	0.000
y	0.000	7.556	0.000
z	0.000	0.000	7.442

Polar
3z²-r²	14.884
x²-y²	-15.035
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	10.100	0.000	0.000
y	0.000	20.134	0.000
z	0.000	0.000	32.333

<r²> (average value of r²) Å²

<r²>	558.140
(<r²>)^1/2	23.625

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)