CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-461.565264
Energy at 298.15K
HF Energy	-461.039614
Nuclear repulsion energy	589.428893

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3086	0.00
2	A_g	3225	3071	0.00
3	A_g	1718	1636	0.00
4	A_g	1526	1453	0.00
5	A_g	1446	1377	0.00
6	A_g	1202	1145	0.00
7	A_g	1154	1099	0.00
8	A_g	1020	972	0.00
9	A_g	782	745	0.00
10	A_g	401	382	0.00
11	A_u	943	898	0.00
12	A_u	873	832	0.00
13	A_u	550	524	0.00
14	A_u	144	137	0.00
15	A_u	321i	306i	0.00
16	B_1g	945	900	0.00
17	B_1g	873	832	0.00
18	B_1g	606	577	0.00
19	B_1g	443	422	0.00
20	B_1u	3239	3085	42.31
21	B_1u	3224	3070	11.56
22	B_1u	1643	1565	0.20
23	B_1u	1474	1404	33.72
24	B_1u	1337	1274	28.41
25	B_1u	1193	1136	7.82
26	B_1u	1053	1003	0.06
27	B_1u	997	950	22.17
28	B_1u	626	596	3.78
29	B_2g	910	866	0.00
30	B_2g	749	713	0.00
31	B_2g	377	359	0.00
32	B_2g	293	279	0.00
33	B_2u	3233	3079	46.97
34	B_2u	3213	3060	0.08
35	B_2u	1643	1564	1.30
36	B_2u	1490	1419	4.50
37	B_2u	1305	1243	3.15
38	B_2u	1157	1102	12.86
39	B_2u	1078	1027	0.56
40	B_2u	736	701	0.36
41	B_2u	214	204	0.82
42	B_3g	3232	3079	0.00
43	B_3g	3213	3060	0.00
44	B_3g	1650	1572	0.00
45	B_3g	1492	1421	0.00
46	B_3g	1321	1258	0.00
47	B_3g	1121	1068	0.00
48	B_3g	1001	954	0.00
49	B_3g	613	584	0.00
50	B_3g	566	539	0.00
51	B_3u	911	867	7.61
52	B_3u	744	708	164.61
53	B_3u	364	346	2.77
54	B_3u	96	92	3.43

Unscaled Zero Point Vibrational Energy (zpe) 34137.0 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 32512.1 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 B2PLYP/6-31+G**

A	B	C
0.09357	0.02238	0.01806

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.754
C2	0.712	-0.754
C3	-0.712	0.754
C4	-0.712	-0.754
C5	1.448	1.916
C6	0.697	3.122
C7	-0.697	3.122
C8	-1.448	1.916
C9	1.448	-1.916
C10	0.697	-3.122
C11	-0.697	-3.122
C12	-1.448	-1.916
H13	2.532	1.937
H14	1.222	4.070
H15	-1.222	4.070
H16	-2.532	1.937
H17	2.532	-1.937
H18	1.222	-4.070
H19	-1.222	-4.070
H20	-2.532	-1.937

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		1.5087	1.4240	2.0746	1.3755	2.3678	2.7551	2.4528	2.7702	3.8765	4.1245	3.4349	2.1702	3.3551	3.8389	3.4526	3.2486	4.8516	5.1980	4.2147
C2	1.5087		2.0746	1.4240	2.7702	3.8765	4.1245	3.4349	1.3755	2.3678	2.7551	2.4528	3.2486	4.8516	5.1980	4.2147	2.1702	3.3551	3.8389	3.4526
C3	1.4240	2.0746		1.5087	2.4528	2.7551	2.3678	1.3755	3.4349	4.1245	3.8765	2.7702	3.4526	3.8389	3.3551	2.1702	4.2147	5.1980	4.8516	3.2486
C4	2.0746	1.4240	1.5087		3.4349	4.1245	3.8765	2.7702	2.4528	2.7551	2.3678	1.3755	4.2147	5.1980	4.8516	3.2486	3.4526	3.8389	3.3551	2.1702
C5	1.3755	2.7702	2.4528	3.4349		1.4209	2.4606	2.8963	3.8325	5.0941	5.4759	4.8038	1.0838	2.1659	3.4310	3.9800	4.0024	5.9908	6.5552	5.5394
C6	2.3678	3.8765	2.7551	4.1245	1.4209		1.3933	2.4606	5.0941	6.2442	6.3978	5.4759	2.1847	1.0842	2.1404	3.4392	5.3814	7.2116	7.4441	6.0012
C7	2.7551	4.1245	2.3678	3.8765	2.4606	1.3933		1.4209	5.4759	6.3978	6.2442	5.0941	3.4392	2.1404	1.0842	2.1847	6.0012	7.4441	7.2116	5.3814
C8	2.4528	3.4349	1.3755	2.7702	2.8963	2.4606	1.4209		4.8038	5.4759	5.0941	3.8325	3.9800	3.4310	2.1659	1.0838	5.5394	6.5552	5.9908	4.0024
C9	2.7702	1.3755	3.4349	2.4528	3.8325	5.0941	5.4759	4.8038		1.4209	2.4606	2.8963	4.0024	5.9908	6.5552	5.5394	1.0838	2.1659	3.4310	3.9800
C10	3.8765	2.3678	4.1245	2.7551	5.0941	6.2442	6.3978	5.4759	1.4209		1.3933	2.4606	5.3814	7.2116	7.4441	6.0012	2.1847	1.0842	2.1404	3.4392
C11	4.1245	2.7551	3.8765	2.3678	5.4759	6.3978	6.2442	5.0941	2.4606	1.3933		1.4209	6.0012	7.4441	7.2116	5.3814	3.4392	2.1404	1.0842	2.1847
C12	3.4349	2.4528	2.7702	1.3755	4.8038	5.4759	5.0941	3.8325	2.8963	2.4606	1.4209		5.5394	6.5552	5.9908	4.0024	3.9800	3.4310	2.1659	1.0838
H13	2.1702	3.2486	3.4526	4.2147	1.0838	2.1847	3.4392	3.9800	4.0024	5.3814	6.0012	5.5394		2.5034	4.3180	5.0636	3.8735	6.1481	7.0836	6.3752
H14	3.3551	4.8516	3.8389	5.1980	2.1659	1.0842	2.1404	3.4310	5.9908	7.2116	7.4441	6.5552	2.5034		2.4446	4.3180	6.1481	8.1407	8.4998	7.0836
H15	3.8389	5.1980	3.3551	4.8516	3.4310	2.1404	1.0842	2.1659	6.5552	7.4441	7.2116	5.9908	4.3180	2.4446		2.5034	7.0836	8.4998	8.1407	6.1481
H16	3.4526	4.2147	2.1702	3.2486	3.9800	3.4392	2.1847	1.0838	5.5394	6.0012	5.3814	4.0024	5.0636	4.3180	2.5034		6.3752	7.0836	6.1481	3.8735
H17	3.2486	2.1702	4.2147	3.4526	4.0024	5.3814	6.0012	5.5394	1.0838	2.1847	3.4392	3.9800	3.8735	6.1481	7.0836	6.3752		2.5034	4.3180	5.0636
H18	4.8516	3.3551	5.1980	3.8389	5.9908	7.2116	7.4441	6.5552	2.1659	1.0842	2.1404	3.4310	6.1481	8.1407	8.4998	7.0836	2.5034		2.4446	4.3180
H19	5.1980	3.8389	4.8516	3.3551	6.5552	7.4441	7.2116	5.9908	3.4310	2.1404	1.0842	2.1659	7.0836	8.4998	8.1407	6.1481	4.3180	2.4446		2.5034
H20	4.2147	3.4526	3.2486	2.1702	5.5394	6.0012	5.3814	4.0024	3.9800	3.4392	2.1847	1.0838	6.3752	7.0836	6.1481	3.8735	5.0636	4.3180	2.5034

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	147.643
C1	C3	C4	90.000	C1	C3	C8	122.357
C1	C5	C6	115.712	C1	C5	H13	123.440
C2	C1	C3	90.000	C2	C1	C5	147.643
C2	C4	C3	90.000	C2	C4	C12	122.357
C2	C9	C10	115.712	C2	C9	H17	123.440
C3	C1	C5	122.357	C3	C4	C12	147.643
C3	C8	C7	115.712	C3	C8	H16	123.440
C4	C2	C9	122.357	C4	C3	C8	147.643
C4	C12	C11	115.712	C4	C12	H20	123.440
C5	C6	C7	121.931	C5	C6	H14	119.068
C6	C5	H13	120.848	C6	C7	C8	121.931
C6	C7	H15	119.001	C7	C6	H14	119.001
C7	C8	H16	120.848	C8	C7	H15	119.068
C9	C10	C11	121.931	C9	C10	H18	119.068
C10	C9	H17	120.848	C10	C11	C12	121.931
C10	C11	H19	119.001	C11	C10	H18	119.001
C11	C12	H20	120.848	C12	C11	H19	119.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	C	-0.100
3	C	-0.100
4	C	-0.100
5	C	-0.076
6	C	-0.111
7	C	-0.111
8	C	-0.076
9	C	-0.076
10	C	-0.111
11	C	-0.111
12	C	-0.076
13	H	0.150
14	H	0.138
15	H	0.138
16	H	0.150
17	H	0.150
18	H	0.138
19	H	0.138
20	H	0.150

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	-76.381	0.000	0.000
y	0.000	-61.538	0.000
z	0.000	0.000	-61.774

Traceless
	x	y	z
x	-14.725	0.000	0.000
y	0.000	7.540	0.000
z	0.000	0.000	7.185

Polar
3z²-r²	14.370
x²-y²	-14.843
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	10.515	-0.000	0.000
y	-0.000	20.439	0.000
z	0.000	0.000	32.599

<r²> (average value of r²) Å²

<r²>	564.339
(<r²>)^1/2	23.756

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP/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: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)