CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-461.578393
Energy at 298.15K	-461.585710
HF Energy	-461.578393
Nuclear repulsion energy	588.775936

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3129	3093	0.00
2	A_g	3114	3078	0.00
3	A_g	1668	1649	0.00
4	A_g	1478	1461	0.00
5	A_g	1391	1376	0.00
6	A_g	1164	1151	0.00
7	A_g	1109	1097	0.00
8	A_g	994	983	0.00
9	A_g	762	754	0.00
10	A_g	391	386	0.00
11	A_u	903	893	0.00
12	A_u	848	838	0.00
13	A_u	706	698	0.00
14	A_u	542	536	0.00
15	A_u	139	137	0.00
16	B_1g	903	893	0.00
17	B_1g	837	828	0.00
18	B_1g	628	621	0.00
19	B_1g	429	425	0.00
20	B_1u	3128	3092	31.92
21	B_1u	3113	3078	10.77
22	B_1u	1585	1567	0.92
23	B_1u	1415	1399	29.67
24	B_1u	1304	1290	22.09
25	B_1u	1156	1143	5.35
26	B_1u	1019	1007	0.19
27	B_1u	977	966	20.81
28	B_1u	608	601	3.84
29	B_2g	872	862	0.00
30	B_2g	722	714	0.00
31	B_2g	409	404	0.00
32	B_2g	305	301	0.00
33	B_2u	3122	3087	40.68
34	B_2u	3102	3067	0.06
35	B_2u	1577	1559	1.87
36	B_2u	1435	1419	4.85
37	B_2u	1254	1240	5.06
38	B_2u	1120	1107	13.77
39	B_2u	1046	1034	0.46
40	B_2u	716	707	0.38
41	B_2u	209	206	0.81
42	B_3g	3122	3086	0.00
43	B_3g	3102	3067	0.00
44	B_3g	1595	1577	0.00
45	B_3g	1437	1420	0.00
46	B_3g	1269	1254	0.00
47	B_3g	1086	1074	0.00
48	B_3g	974	963	0.00
49	B_3g	596	589	0.00
50	B_3g	550	544	0.00
51	B_3u	874	864	7.45
52	B_3u	713	705	140.54
53	B_3u	354	350	2.06
54	B_3u	94	93	2.85

Unscaled Zero Point Vibrational Energy (zpe) 33545.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 33162.9 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 PBEPBEultrafine/TZVP

A	B	C
0.09338	0.02234	0.01803

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.714	0.754
C2	0.714	-0.754
C3	-0.714	0.754
C4	-0.714	-0.754
C5	1.449	1.918
C6	0.697	3.124
C7	-0.697	3.124
C8	-1.449	1.918
C9	1.449	-1.918
C10	0.697	-3.124
C11	-0.697	-3.124
C12	-1.449	-1.918
H13	2.540	1.939
H14	1.227	4.079
H15	-1.227	4.079
H16	-2.540	1.939
H17	2.540	-1.939
H18	1.227	-4.079
H19	-1.227	-4.079
H20	-2.540	-1.939

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		1.5078	1.4274	2.0763	1.3766	2.3702	2.7580	2.4557	2.7711	3.8780	4.1264	3.4372	2.1770	3.3641	3.8495	3.4626	3.2538	4.8598	5.2076	4.2234
C2	1.5078		2.0763	1.4274	2.7711	3.8780	4.1264	3.4372	1.3766	2.3702	2.7580	2.4557	3.2538	4.8598	5.2076	4.2234	2.1770	3.3641	3.8495	3.4626
C3	1.4274	2.0763		1.5078	2.4557	2.7580	2.3702	1.3766	3.4372	4.1264	3.8780	2.7711	3.4626	3.8495	3.3641	2.1770	4.2234	5.2076	4.8598	3.2538
C4	2.0763	1.4274	1.5078		3.4372	4.1264	3.8780	2.7711	2.4557	2.7580	2.3702	1.3766	4.2234	5.2076	4.8598	3.2538	3.4626	3.8495	3.3641	2.1770
C5	1.3766	2.7711	2.4557	3.4372		1.4213	2.4610	2.8971	3.8359	5.0978	5.4794	4.8070	1.0914	2.1721	3.4388	3.9883	4.0085	6.0008	6.5663	5.5483
C6	2.3702	3.8780	2.7580	4.1264	1.4213		1.3933	2.4610	5.0978	6.2481	6.4015	5.4794	2.1911	1.0919	2.1471	3.4464	5.3882	7.2222	7.4551	6.0092
C7	2.7580	4.1264	2.3702	3.8780	2.4610	1.3933		1.4213	5.4794	6.4015	6.2481	5.0978	3.4464	2.1471	1.0919	2.1911	6.0092	7.4551	7.2222	5.3882
C8	2.4557	3.4372	1.3766	2.7711	2.8971	2.4610	1.4213		4.8070	5.4794	5.0978	3.8359	3.9883	3.4388	2.1721	1.0914	5.5483	6.5663	6.0008	4.0085
C9	2.7711	1.3766	3.4372	2.4557	3.8359	5.0978	5.4794	4.8070		1.4213	2.4610	2.8971	4.0085	6.0008	6.5663	5.5483	1.0914	2.1721	3.4388	3.9883
C10	3.8780	2.3702	4.1264	2.7580	5.0978	6.2481	6.4015	5.4794	1.4213		1.3933	2.4610	5.3882	7.2222	7.4551	6.0092	2.1911	1.0919	2.1471	3.4464
C11	4.1264	2.7580	3.8780	2.3702	5.4794	6.4015	6.2481	5.0978	2.4610	1.3933		1.4213	6.0092	7.4551	7.2222	5.3882	3.4464	2.1471	1.0919	2.1911
C12	3.4372	2.4557	2.7711	1.3766	4.8070	5.4794	5.0978	3.8359	2.8971	2.4610	1.4213		5.5483	6.5663	6.0008	4.0085	3.9883	3.4388	2.1721	1.0914
H13	2.1770	3.2538	3.4626	4.2234	1.0914	2.1911	3.4464	3.9883	4.0085	5.3882	6.0092	5.5483		2.5104	4.3316	5.0795	3.8783	6.1595	7.0993	6.3908
H14	3.3641	4.8598	3.8495	5.2076	2.1721	1.0919	2.1471	3.4388	6.0008	7.2222	7.4551	6.5663	2.5104		2.4531	4.3316	6.1595	8.1575	8.5183	7.0993
H15	3.8495	5.2076	3.3641	4.8598	3.4388	2.1471	1.0919	2.1721	6.5663	7.4551	7.2222	6.0008	4.3316	2.4531		2.5104	7.0993	8.5183	8.1575	6.1595
H16	3.4626	4.2234	2.1770	3.2538	3.9883	3.4464	2.1911	1.0914	5.5483	6.0092	5.3882	4.0085	5.0795	4.3316	2.5104		6.3908	7.0993	6.1595	3.8783
H17	3.2538	2.1770	4.2234	3.4626	4.0085	5.3882	6.0092	5.5483	1.0914	2.1911	3.4464	3.9883	3.8783	6.1595	7.0993	6.3908		2.5104	4.3316	5.0795
H18	4.8598	3.3641	5.2076	3.8495	6.0008	7.2222	7.4551	6.5663	2.1721	1.0919	2.1471	3.4388	6.1595	8.1575	8.5183	7.0993	2.5104		2.4531	4.3316
H19	5.2076	3.8495	4.8598	3.3641	6.5663	7.4551	7.2222	6.0008	3.4388	2.1471	1.0919	2.1721	7.0993	8.5183	8.1575	6.1595	4.3316	2.4531		2.5104
H20	4.2234	3.4626	3.2538	2.1770	5.5483	6.0092	5.3882	4.0085	3.9883	3.4464	2.1911	1.0914	6.3908	7.0993	6.1595	3.8783	5.0795	4.3316	2.5104

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	147.736
C1	C3	C4	90.000	C1	C3	C8	122.264
C1	C5	C6	115.795	C1	C5	H13	123.377
C2	C1	C3	90.000	C2	C1	C5	147.736
C2	C4	C3	90.000	C2	C4	C12	122.264
C2	C9	C10	115.795	C2	C9	H17	123.377
C3	C1	C5	122.264	C3	C4	C12	147.736
C3	C8	C7	115.795	C3	C8	H16	123.377
C4	C2	C9	122.264	C4	C3	C8	147.736
C4	C12	C11	115.795	C4	C12	H20	123.377
C5	C6	C7	121.941	C5	C6	H14	119.026
C6	C5	H13	120.828	C6	C7	C8	121.941
C6	C7	H15	119.033	C7	C6	H14	119.033
C7	C8	H16	120.828	C8	C7	H15	119.026
C9	C10	C11	121.941	C9	C10	H18	119.026
C10	C9	H17	120.828	C10	C11	C12	121.941
C10	C11	H19	119.033	C11	C10	H18	119.033
C11	C12	H20	120.828	C12	C11	H19	119.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	0.019
3	C	0.019
4	C	0.019
5	C	-0.129
6	C	-0.093
7	C	-0.093
8	C	-0.129
9	C	-0.129
10	C	-0.093
11	C	-0.093
12	C	-0.129
13	H	0.103
14	H	0.101
15	H	0.101
16	H	0.103
17	H	0.103
18	H	0.101
19	H	0.101
20	H	0.103

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	-75.183	0.000	0.000
y	0.000	-60.893	0.000
z	0.000	0.000	-60.465

Traceless
	x	y	z
x	-14.504	0.000	0.000
y	0.000	6.931	0.000
z	0.000	0.000	7.573

Polar
3z²-r²	15.147
x²-y²	-14.290
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	9.755	0.000	0.000
y	0.000	20.519	0.000
z	0.000	0.000	34.065

<r²> (average value of r²) Å²

<r²>	564.713
(<r²>)^1/2	23.764

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)