CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-461.854749
Energy at 298.15K	-461.862257
HF Energy	-461.854749
Nuclear repulsion energy	589.006118

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	3096	0.00
2	A_g	3121	3080	0.00
3	A_g	1663	1641	0.00
4	A_g	1470	1451	0.00
5	A_g	1398	1379	0.00
6	A_g	1170	1155	0.00
7	A_g	1095	1081	0.00
8	A_g	994	981	0.00
9	A_g	766	756	0.00
10	A_g	392	387	0.00
11	A_u	957	945	0.00
12	A_u	869	858	0.00
13	A_u	782	772	0.00
14	A_u	568	561	0.00
15	A_u	140	138	0.00
16	B_1g	958	945	0.00
17	B_1g	857	846	0.00
18	B_1g	692	683	0.00
19	B_1g	446	440	0.00
20	B_1u	3136	3095	51.09
21	B_1u	3120	3079	13.29
22	B_1u	1582	1561	0.53
23	B_1u	1421	1402	23.13
24	B_1u	1293	1276	20.99
25	B_1u	1162	1147	7.88
26	B_1u	1020	1007	0.02
27	B_1u	973	960	22.92
28	B_1u	617	609	3.38
29	B_2g	912	900	0.00
30	B_2g	733	723	0.00
31	B_2g	413	408	0.00
32	B_2g	302	299	0.00
33	B_2u	3129	3089	64.43
34	B_2u	3108	3068	0.05
35	B_2u	1571	1550	1.46
36	B_2u	1443	1424	3.85
37	B_2u	1263	1246	3.11
38	B_2u	1121	1106	13.59
39	B_2u	1047	1033	0.70
40	B_2u	717	708	0.20
41	B_2u	207	204	0.70
42	B_3g	3128	3088	0.00
43	B_3g	3108	3067	0.00
44	B_3g	1601	1581	0.00
45	B_3g	1446	1427	0.00
46	B_3g	1288	1271	0.00
47	B_3g	1089	1075	0.00
48	B_3g	983	970	0.00
49	B_3g	602	594	0.00
50	B_3g	563	556	0.00
51	B_3u	908	896	7.58
52	B_3u	722	713	133.97
53	B_3u	361	356	2.85
54	B_3u	95	93	2.83

Unscaled Zero Point Vibrational Energy (zpe) 33826.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 33387.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.09359	0.02233	0.01803

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.715	0.756
C2	0.715	-0.756
C3	-0.715	0.756
C4	-0.715	-0.756
C5	1.447	1.919
C6	0.695	3.125
C7	-0.695	3.125
C8	-1.447	1.919
C9	1.447	-1.919
C10	0.695	-3.125
C11	-0.695	-3.125
C12	-1.447	-1.919
H13	2.533	1.941
H14	1.223	4.075
H15	-1.223	4.075
H16	-2.533	1.941
H17	2.533	-1.941
H18	1.223	-4.075
H19	-1.223	-4.075
H20	-2.533	-1.941

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		1.5122	1.4304	2.0815	1.3738	2.3691	2.7572	2.4549	2.7733	3.8813	4.1296	3.4395	2.1694	3.3573	3.8434	3.4571	3.2520	4.8575	5.2053	4.2215
C2	1.5122		2.0815	1.4304	2.7733	3.8813	4.1296	3.4395	1.3738	2.3691	2.7572	2.4549	3.2520	4.8575	5.2053	4.2215	2.1694	3.3573	3.8434	3.4571
C3	1.4304	2.0815		1.5122	2.4549	2.7572	2.3691	1.3738	3.4395	4.1296	3.8813	2.7733	3.4571	3.8434	3.3573	2.1694	4.2215	5.2053	4.8575	3.2520
C4	2.0815	1.4304	1.5122		3.4395	4.1296	3.8813	2.7733	2.4549	2.7572	2.3691	1.3738	4.2215	5.2053	4.8575	3.2520	3.4571	3.8434	3.3573	2.1694
C5	1.3738	2.7733	2.4549	3.4395		1.4211	2.4584	2.8936	3.8379	5.0997	5.4801	4.8064	1.0861	2.1674	3.4317	3.9795	4.0094	5.9979	6.5615	5.5437
C6	2.3691	3.8813	2.7572	4.1296	1.4211		1.3908	2.4584	5.0997	6.2502	6.4031	5.4801	2.1860	1.0865	2.1408	3.4385	5.3886	7.2192	7.4512	6.0068
C7	2.7572	4.1296	2.3691	3.8813	2.4584	1.3908		1.4211	5.4801	6.4031	6.2502	5.0997	3.4385	2.1408	1.0865	2.1860	6.0068	7.4512	7.2192	5.3886
C8	2.4549	3.4395	1.3738	2.7733	2.8936	2.4584	1.4211		4.8064	5.4801	5.0997	3.8379	3.9795	3.4317	2.1674	1.0861	5.5437	6.5615	5.9979	4.0094
C9	2.7733	1.3738	3.4395	2.4549	3.8379	5.0997	5.4801	4.8064		1.4211	2.4584	2.8936	4.0094	5.9979	6.5615	5.5437	1.0861	2.1674	3.4317	3.9795
C10	3.8813	2.3691	4.1296	2.7572	5.0997	6.2502	6.4031	5.4801	1.4211		1.3908	2.4584	5.3886	7.2192	7.4512	6.0068	2.1860	1.0865	2.1408	3.4385
C11	4.1296	2.7572	3.8813	2.3691	5.4801	6.4031	6.2502	5.0997	2.4584	1.3908		1.4211	6.0068	7.4512	7.2192	5.3886	3.4385	2.1408	1.0865	2.1860
C12	3.4395	2.4549	2.7733	1.3738	4.8064	5.4801	5.0997	3.8379	2.8936	2.4584	1.4211		5.5437	6.5615	5.9979	4.0094	3.9795	3.4317	2.1674	1.0861
H13	2.1694	3.2520	3.4571	4.2215	1.0861	2.1860	3.4385	3.9795	4.0094	5.3886	6.0068	5.5437		2.5038	4.3199	5.0653	3.8813	6.1563	7.0917	6.3813
H14	3.3573	4.8575	3.8434	5.2053	2.1674	1.0865	2.1408	3.4317	5.9979	7.2192	7.4512	6.5615	2.5038		2.4466	4.3199	6.1563	8.1495	8.5089	7.0917
H15	3.8434	5.2053	3.3573	4.8575	3.4317	2.1408	1.0865	2.1674	6.5615	7.4512	7.2192	5.9979	4.3199	2.4466		2.5038	7.0917	8.5089	8.1495	6.1563
H16	3.4571	4.2215	2.1694	3.2520	3.9795	3.4385	2.1860	1.0861	5.5437	6.0068	5.3886	4.0094	5.0653	4.3199	2.5038		6.3813	7.0917	6.1563	3.8813
H17	3.2520	2.1694	4.2215	3.4571	4.0094	5.3886	6.0068	5.5437	1.0861	2.1860	3.4385	3.9795	3.8813	6.1563	7.0917	6.3813		2.5038	4.3199	5.0653
H18	4.8575	3.3573	5.2053	3.8434	5.9979	7.2192	7.4512	6.5615	2.1674	1.0865	2.1408	3.4317	6.1563	8.1495	8.5089	7.0917	2.5038		2.4466	4.3199
H19	5.2053	3.8434	4.8575	3.3573	6.5615	7.4512	7.2192	5.9979	3.4317	2.1408	1.0865	2.1674	7.0917	8.5089	8.1495	6.1563	4.3199	2.4466		2.5038
H20	4.2215	3.4571	3.2520	2.1694	5.5437	6.0068	5.3886	4.0094	3.9795	3.4385	2.1860	1.0861	6.3813	7.0917	6.1563	3.8813	5.0653	4.3199	2.5038

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	147.749
C1	C3	C4	90.000	C1	C3	C8	122.251
C1	C5	C6	115.829	C1	C5	H13	123.489
C2	C1	C3	90.000	C2	C1	C5	147.749
C2	C4	C3	90.000	C2	C4	C12	122.251
C2	C9	C10	115.829	C2	C9	H17	123.489
C3	C1	C5	122.251	C3	C4	C12	147.749
C3	C8	C7	115.829	C3	C8	H16	123.489
C4	C2	C9	122.251	C4	C3	C8	147.749
C4	C12	C11	115.829	C4	C12	H20	123.489
C5	C6	C7	121.920	C5	C6	H14	118.898
C6	C5	H13	120.682	C6	C7	C8	121.920
C6	C7	H15	119.182	C7	C6	H14	119.182
C7	C8	H16	120.682	C8	C7	H15	118.898
C9	C10	C11	121.920	C9	C10	H18	118.898
C10	C9	H17	120.682	C10	C11	C12	121.920
C10	C11	H19	119.182	C11	C10	H18	119.182
C11	C12	H20	120.682	C12	C11	H19	118.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.436
2	C	0.436
3	C	0.436
4	C	0.436
5	C	-0.350
6	C	-0.296
7	C	-0.296
8	C	-0.350
9	C	-0.350
10	C	-0.296
11	C	-0.296
12	C	-0.350
13	H	0.111
14	H	0.100
15	H	0.100
16	H	0.111
17	H	0.111
18	H	0.100
19	H	0.100
20	H	0.111

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	-74.867	0.000	0.000
y	0.000	-61.240	0.000
z	0.000	0.000	-61.423

Traceless
	x	y	z
x	-13.535	0.000	0.000
y	0.000	6.905	0.000
z	0.000	0.000	6.631

Polar
3z²-r²	13.261
x²-y²	-13.626
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	11.312	0.000	0.000
y	0.000	21.364	0.000
z	0.000	0.000	35.523

<r²> (average value of r²) Å²

<r²>	564.853
(<r²>)^1/2	23.767

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)