CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-461.888817
Energy at 298.15K	-461.896642
HF Energy	-461.888817
Nuclear repulsion energy	589.695166

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3104	0.00
2	A_g	3200	3088	0.00
3	A_g	1736	1675	0.00
4	A_g	1537	1483	0.00
5	A_g	1430	1380	0.00
6	A_g	1186	1144	0.00
7	A_g	1151	1110	0.00
8	A_g	1021	985	0.00
9	A_g	783	755	0.00
10	A_g	402	387	0.00
11	A_u	988	953	0.00
12	A_u	908	876	0.00
13	A_u	836	807	0.00
14	A_u	590	569	0.00
15	A_u	148	142	0.00
16	B_1g	988	954	0.00
17	B_1g	886	855	0.00
18	B_1g	728	703	0.00
19	B_1g	465	448	0.00
20	B_1u	3215	3103	31.66
21	B_1u	3199	3087	13.56
22	B_1u	1655	1597	0.29
23	B_1u	1458	1407	34.45
24	B_1u	1338	1291	33.80
25	B_1u	1174	1133	7.34
26	B_1u	1047	1011	0.06
27	B_1u	1006	970	21.95
28	B_1u	621	599	4.14
29	B_2g	942	909	0.00
30	B_2g	760	734	0.00
31	B_2g	442	427	0.00
32	B_2g	322	310	0.00
33	B_2u	3210	3098	38.55
34	B_2u	3187	3075	0.32
35	B_2u	1656	1598	2.17
36	B_2u	1478	1426	4.96
37	B_2u	1282	1237	4.78
38	B_2u	1146	1106	12.82
39	B_2u	1071	1033	0.53
40	B_2u	733	707	0.54
41	B_2u	215	207	0.79
42	B_3g	3209	3097	0.00
43	B_3g	3186	3075	0.00
44	B_3g	1663	1605	0.00
45	B_3g	1478	1427	0.00
46	B_3g	1293	1247	0.00
47	B_3g	1111	1072	0.00
48	B_3g	992	958	0.00
49	B_3g	608	587	0.00
50	B_3g	567	547	0.00
51	B_3u	937	904	6.91
52	B_3u	748	722	110.12
53	B_3u	377	364	2.70
54	B_3u	107	104	2.65

Unscaled Zero Point Vibrational Energy (zpe) 34812.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33593.8 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 B3PW91/cc-pVDZ

A	B	C
0.09368	0.02241	0.01809

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.753
C2	0.712	-0.753
C3	-0.712	0.753
C4	-0.712	-0.753
C5	1.446	1.915
C6	0.695	3.119
C7	-0.695	3.119
C8	-1.446	1.915
C9	1.446	-1.915
C10	0.695	-3.119
C11	-0.695	-3.119
C12	-1.446	-1.915
H13	2.538	1.935
H14	1.225	4.074
H15	-1.225	4.074
H16	-2.538	1.935
H17	2.538	-1.935
H18	1.225	-4.074
H19	-1.225	-4.074
H20	-2.538	-1.935

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		1.5067	1.4231	2.0725	1.3746	2.3654	2.7521	2.4508	2.7676	3.8721	4.1197	3.4317	2.1753	3.3603	3.8443	3.4577	3.2501	4.8547	5.2015	4.2174
C2	1.5067		2.0725	1.4231	2.7676	3.8721	4.1197	3.4317	1.3746	2.3654	2.7521	2.4508	3.2501	4.8547	5.2015	4.2174	2.1753	3.3603	3.8443	3.4577
C3	1.4231	2.0725		1.5067	2.4508	2.7521	2.3654	1.3746	3.4317	4.1197	3.8721	2.7676	3.4577	3.8443	3.3603	2.1753	4.2174	5.2015	4.8547	3.2501
C4	2.0725	1.4231	1.5067		3.4317	4.1197	3.8721	2.7676	2.4508	2.7521	2.3654	1.3746	4.2174	5.2015	4.8547	3.2501	3.4577	3.8443	3.3603	2.1753
C5	1.3746	2.7676	2.4508	3.4317		1.4189	2.4568	2.8928	3.8299	5.0894	5.4703	4.7997	1.0917	2.1705	3.4350	3.9844	4.0017	5.9932	6.5579	5.5405
C6	2.3654	3.8721	2.7521	4.1197	1.4189		1.3904	2.4568	5.0894	6.2374	6.3905	5.4703	2.1902	1.0925	2.1448	3.4431	5.3792	7.2124	7.4448	5.9995
C7	2.7521	4.1197	2.3654	3.8721	2.4568	1.3904		1.4189	5.4703	6.3905	6.2374	5.0894	3.4431	2.1448	1.0925	2.1902	5.9995	7.4448	7.2124	5.3792
C8	2.4508	3.4317	1.3746	2.7676	2.8928	2.4568	1.4189		4.7997	5.4703	5.0894	3.8299	3.9844	3.4350	2.1705	1.0917	5.5405	6.5579	5.9932	4.0017
C9	2.7676	1.3746	3.4317	2.4508	3.8299	5.0894	5.4703	4.7997		1.4189	2.4568	2.8928	4.0017	5.9932	6.5579	5.5405	1.0917	2.1705	3.4350	3.9844
C10	3.8721	2.3654	4.1197	2.7521	5.0894	6.2374	6.3905	5.4703	1.4189		1.3904	2.4568	5.3792	7.2124	7.4448	5.9995	2.1902	1.0925	2.1448	3.4431
C11	4.1197	2.7521	3.8721	2.3654	5.4703	6.3905	6.2374	5.0894	2.4568	1.3904		1.4189	5.9995	7.4448	7.2124	5.3792	3.4431	2.1448	1.0925	2.1902
C12	3.4317	2.4508	2.7676	1.3746	4.7997	5.4703	5.0894	3.8299	2.8928	2.4568	1.4189		5.5405	6.5579	5.9932	4.0017	3.9844	3.4350	2.1705	1.0917
H13	2.1753	3.2501	3.4577	4.2174	1.0917	2.1902	3.4431	3.9844	4.0017	5.3792	5.9995	5.5405		2.5100	4.3286	5.0760	3.8699	6.1509	7.0902	6.3829
H14	3.3603	4.8547	3.8443	5.2015	2.1705	1.0925	2.1448	3.4350	5.9932	7.2124	7.4448	6.5579	2.5100		2.4501	4.3286	6.1509	8.1484	8.5087	7.0902
H15	3.8443	5.2015	3.3603	4.8547	3.4350	2.1448	1.0925	2.1705	6.5579	7.4448	7.2124	5.9932	4.3286	2.4501		2.5100	7.0902	8.5087	8.1484	6.1509
H16	3.4577	4.2174	2.1753	3.2501	3.9844	3.4431	2.1902	1.0917	5.5405	5.9995	5.3792	4.0017	5.0760	4.3286	2.5100		6.3829	7.0902	6.1509	3.8699
H17	3.2501	2.1753	4.2174	3.4577	4.0017	5.3792	5.9995	5.5405	1.0917	2.1902	3.4431	3.9844	3.8699	6.1509	7.0902	6.3829		2.5100	4.3286	5.0760
H18	4.8547	3.3603	5.2015	3.8443	5.9932	7.2124	7.4448	6.5579	2.1705	1.0925	2.1448	3.4350	6.1509	8.1484	8.5087	7.0902	2.5100		2.4501	4.3286
H19	5.2015	3.8443	4.8547	3.3603	6.5579	7.4448	7.2124	5.9932	3.4350	2.1448	1.0925	2.1705	7.0902	8.5087	8.1484	6.1509	4.3286	2.4501		2.5100
H20	4.2174	3.4577	3.2501	2.1753	5.5405	5.9995	5.3792	4.0017	3.9844	3.4431	2.1902	1.0917	6.3829	7.0902	6.1509	3.8699	5.0760	4.3286	2.5100

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	147.682
C1	C3	C4	90.000	C1	C3	C8	122.318
C1	C5	C6	115.716	C1	C5	H13	123.369
C2	C1	C3	90.000	C2	C1	C5	147.682
C2	C4	C3	90.000	C2	C4	C12	122.318
C2	C9	C10	115.716	C2	C9	H17	123.369
C3	C1	C5	122.318	C3	C4	C12	147.682
C3	C8	C7	115.716	C3	C8	H16	123.369
C4	C2	C9	122.318	C4	C3	C8	147.682
C4	C12	C11	115.716	C4	C12	H20	123.369
C5	C6	C7	121.966	C5	C6	H14	119.024
C6	C5	H13	120.915	C6	C7	C8	121.966
C6	C7	H15	119.011	C7	C6	H14	119.011
C7	C8	H16	120.915	C8	C7	H15	119.024
C9	C10	C11	121.966	C9	C10	H18	119.024
C10	C9	H17	120.915	C10	C11	C12	121.966
C10	C11	H19	119.011	C11	C10	H18	119.011
C11	C12	H20	120.915	C12	C11	H19	119.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.124
2	C	0.124
3	C	0.124
4	C	0.124
5	C	-0.135
6	C	0.010
7	C	0.010
8	C	-0.135
9	C	-0.135
10	C	0.010
11	C	0.010
12	C	-0.135
13	H	-0.005
14	H	0.006
15	H	0.006
16	H	-0.005
17	H	-0.005
18	H	0.006
19	H	0.006
20	H	-0.005

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	-74.092	0.000	0.000
y	0.000	-59.923	0.000
z	0.000	0.000	-59.390

Traceless
	x	y	z
x	-14.435	0.000	0.000
y	0.000	6.818	0.000
z	0.000	0.000	7.617

Polar
3z²-r²	15.235
x²-y²	-14.169
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	6.522	0.000	0.000
y	0.000	19.402	0.000
z	0.000	0.000	31.867

<r²> (average value of r²) Å²

<r²>	562.432
(<r²>)^1/2	23.716

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)