CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-461.474346
Energy at 298.15K	-461.481871
HF Energy	-461.474346
Nuclear repulsion energy	586.305780

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	3119	0.00
2	A_g	3121	3103	0.00
3	A_g	1686	1676	0.00
4	A_g	1497	1488	0.00
5	A_g	1384	1376	0.00
6	A_g	1156	1150	0.00
7	A_g	1114	1107	0.00
8	A_g	994	988	0.00
9	A_g	761	757	0.00
10	A_g	391	389	0.00
11	A_u	950	944	0.00
12	A_u	877	871	0.00
13	A_u	814	809	0.00
14	A_u	572	569	0.00
15	A_u	142	141	0.00
16	B_1g	950	945	0.00
17	B_1g	852	847	0.00
18	B_1g	707	703	0.00
19	B_1g	450	448	0.00
20	B_1u	3136	3118	35.63
21	B_1u	3120	3102	10.88
22	B_1u	1596	1587	0.96
23	B_1u	1409	1401	27.22
24	B_1u	1327	1319	25.95
25	B_1u	1141	1135	4.73
26	B_1u	1014	1008	0.06
27	B_1u	982	976	17.41
28	B_1u	602	599	3.76
29	B_2g	903	898	0.00
30	B_2g	734	729	0.00
31	B_2g	432	429	0.00
32	B_2g	310	309	0.00
33	B_2u	3129	3111	43.81
34	B_2u	3109	3091	0.04
35	B_2u	1594	1585	2.20
36	B_2u	1431	1423	3.48
37	B_2u	1241	1234	5.06
38	B_2u	1113	1106	12.45
39	B_2u	1039	1033	0.78
40	B_2u	712	708	0.41
41	B_2u	209	207	0.73
42	B_3g	3129	3111	0.00
43	B_3g	3108	3090	0.00
44	B_3g	1605	1596	0.00
45	B_3g	1431	1423	0.00
46	B_3g	1250	1242	0.00
47	B_3g	1080	1073	0.00
48	B_3g	962	956	0.00
49	B_3g	589	586	0.00
50	B_3g	550	547	0.00
51	B_3u	899	894	5.73
52	B_3u	722	718	96.55
53	B_3u	362	360	2.25
54	B_3u	101	100	2.30

Unscaled Zero Point Vibrational Energy (zpe) 33811.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33615.7 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.09250	0.02218	0.01789

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.717	0.755
C2	0.717	-0.755
C3	-0.717	0.755
C4	-0.717	-0.755
C5	1.455	1.926
C6	0.700	3.135
C7	-0.700	3.135
C8	-1.455	1.926
C9	1.455	-1.926
C10	0.700	-3.135
C11	-0.700	-3.135
C12	-1.455	-1.926
H13	2.554	1.946
H14	1.233	4.097
H15	-1.233	4.097
H16	-2.554	1.946
H17	2.554	-1.946
H18	1.233	-4.097
H19	-1.233	-4.097
H20	-2.554	-1.946

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		1.5109	1.4330	2.0824	1.3837	2.3799	2.7694	2.4669	2.7809	3.8908	4.1405	3.4502	2.1901	3.3816	3.8691	3.4810	3.2677	4.8802	5.2298	4.2426
C2	1.5109		2.0824	1.4330	2.7809	3.8908	4.1405	3.4502	1.3837	2.3799	2.7694	2.4669	3.2677	4.8802	5.2298	4.2426	2.1901	3.3816	3.8691	3.4810
C3	1.4330	2.0824		1.5109	2.4669	2.7694	2.3799	1.3837	3.4502	4.1405	3.8908	2.7809	3.4810	3.8691	3.3816	2.1901	4.2426	5.2298	4.8802	3.2677
C4	2.0824	1.4330	1.5109		3.4502	4.1405	3.8908	2.7809	2.4669	2.7694	2.3799	1.3837	4.2426	5.2298	4.8802	3.2677	3.4810	3.8691	3.3816	2.1901
C5	1.3837	2.7809	2.4669	3.4502		1.4262	2.4714	2.9105	3.8510	5.1168	5.5005	4.8271	1.0994	2.1831	3.4561	4.0097	4.0249	6.0269	6.5957	5.5740
C6	2.3799	3.8908	2.7694	4.1405	1.4262		1.3997	2.4714	5.1168	6.2705	6.4249	5.5005	2.2029	1.1000	2.1593	3.4647	5.4095	7.2522	7.4865	6.0344
C7	2.7694	4.1405	2.3799	3.8908	2.4714	1.3997		1.4262	5.5005	6.4249	6.2705	5.1168	3.4647	2.1593	1.1000	2.2029	6.0344	7.4865	7.2522	5.4095
C8	2.4669	3.4502	1.3837	2.7809	2.9105	2.4714	1.4262		4.8271	5.5005	5.1168	3.8510	4.0097	3.4561	2.1831	1.0994	5.5740	6.5957	6.0269	4.0249
C9	2.7809	1.3837	3.4502	2.4669	3.8510	5.1168	5.5005	4.8271		1.4262	2.4714	2.9105	4.0249	6.0269	6.5957	5.5740	1.0994	2.1831	3.4561	4.0097
C10	3.8908	2.3799	4.1405	2.7694	5.1168	6.2705	6.4249	5.5005	1.4262		1.3997	2.4714	5.4095	7.2522	7.4865	6.0344	2.2029	1.1000	2.1593	3.4647
C11	4.1405	2.7694	3.8908	2.3799	5.5005	6.4249	6.2705	5.1168	2.4714	1.3997		1.4262	6.0344	7.4865	7.2522	5.4095	3.4647	2.1593	1.1000	2.2029
C12	3.4502	2.4669	2.7809	1.3837	4.8271	5.5005	5.1168	3.8510	2.9105	2.4714	1.4262		5.5740	6.5957	6.0269	4.0249	4.0097	3.4561	2.1831	1.0994
H13	2.1901	3.2677	3.4810	4.2426	1.0994	2.2029	3.4647	4.0097	4.0249	5.4095	6.0344	5.5740		2.5243	4.3558	5.1089	3.8928	6.1865	7.1326	6.4230
H14	3.3816	4.8802	3.8691	5.2298	2.1831	1.1000	2.1593	3.4561	6.0269	7.2522	7.4865	6.5957	2.5243		2.4666	4.3558	6.1865	8.1947	8.5578	7.1326
H15	3.8691	5.2298	3.3816	4.8802	3.4561	2.1593	1.1000	2.1831	6.5957	7.4865	7.2522	6.0269	4.3558	2.4666		2.5243	7.1326	8.5578	8.1947	6.1865
H16	3.4810	4.2426	2.1901	3.2677	4.0097	3.4647	2.2029	1.0994	5.5740	6.0344	5.4095	4.0249	5.1089	4.3558	2.5243		6.4230	7.1326	6.1865	3.8928
H17	3.2677	2.1901	4.2426	3.4810	4.0249	5.4095	6.0344	5.5740	1.0994	2.2029	3.4647	4.0097	3.8928	6.1865	7.1326	6.4230		2.5243	4.3558	5.1089
H18	4.8802	3.3816	5.2298	3.8691	6.0269	7.2522	7.4865	6.5957	2.1831	1.1000	2.1593	3.4561	6.1865	8.1947	8.5578	7.1326	2.5243		2.4666	4.3558
H19	5.2298	3.8691	4.8802	3.3816	6.5957	7.4865	7.2522	6.0269	3.4561	2.1593	1.1000	2.1831	7.1326	8.5578	8.1947	6.1865	4.3558	2.4666		2.5243
H20	4.2426	3.4810	3.2677	2.1901	5.5740	6.0344	5.4095	4.0249	4.0097	3.4647	2.2029	1.0994	6.4230	7.1326	6.1865	3.8928	5.1089	4.3558	2.5243

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	147.733
C1	C3	C4	90.000	C1	C3	C8	122.267
C1	C5	C6	115.753	C1	C5	H13	123.356
C2	C1	C3	90.000	C2	C1	C5	147.733
C2	C4	C3	90.000	C2	C4	C12	122.267
C2	C9	C10	115.753	C2	C9	H17	123.356
C3	C1	C5	122.267	C3	C4	C12	147.733
C3	C8	C7	115.753	C3	C8	H16	123.356
C4	C2	C9	122.267	C4	C3	C8	147.733
C4	C12	C11	115.753	C4	C12	H20	123.356
C5	C6	C7	121.980	C5	C6	H14	119.013
C6	C5	H13	120.891	C6	C7	C8	121.980
C6	C7	H15	119.006	C7	C6	H14	119.006
C7	C8	H16	120.891	C8	C7	H15	119.013
C9	C10	C11	121.980	C9	C10	H18	119.013
C10	C9	H17	120.891	C10	C11	C12	121.980
C10	C11	H19	119.006	C11	C10	H18	119.006
C11	C12	H20	120.891	C12	C11	H19	119.013

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.145
2	C	0.145
3	C	0.145
4	C	0.145
5	C	-0.131
6	C	0.033
7	C	0.033
8	C	-0.131
9	C	-0.131
10	C	0.033
11	C	0.033
12	C	-0.131
13	H	-0.030
14	H	-0.016
15	H	-0.016
16	H	-0.030
17	H	-0.030
18	H	-0.016
19	H	-0.016
20	H	-0.030

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	-74.011	0.000	0.000
y	0.000	-60.756	0.000
z	0.000	0.000	-60.060

Traceless
	x	y	z
x	-13.603	0.000	0.000
y	0.000	6.280	0.000
z	0.000	0.000	7.323

Polar
3z²-r²	14.647
x²-y²	-13.256
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	6.576	0.000	0.000
y	0.000	19.975	0.000
z	0.000	0.000	33.596

<r²> (average value of r²) Å²

<r²>	568.552
(<r²>)^1/2	23.844

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)