CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-461.581473
Energy at 298.15K	-461.589305
HF Energy	-461.581473
Nuclear repulsion energy	592.268242

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3089	0.00
2	A_g	3204	3074	0.00
3	A_g	1742	1671	0.00
4	A_g	1538	1476	0.00
5	A_g	1441	1382	0.00
6	A_g	1193	1145	0.00
7	A_g	1157	1110	0.00
8	A_g	1026	984	0.00
9	A_g	788	756	0.00
10	A_g	404	388	0.00
11	A_u	989	949	0.00
12	A_u	902	865	0.00
13	A_u	804	772	0.00
14	A_u	589	565	0.00
15	A_u	146	141	0.00
16	B_1g	989	949	0.00
17	B_1g	889	853	0.00
18	B_1g	723	694	0.00
19	B_1g	463	444	0.00
20	B_1u	3218	3088	30.93
21	B_1u	3203	3073	14.63
22	B_1u	1662	1595	0.29
23	B_1u	1470	1410	38.61
24	B_1u	1329	1275	33.52
25	B_1u	1183	1135	9.10
26	B_1u	1056	1013	0.10
27	B_1u	1008	967	23.29
28	B_1u	626	601	4.38
29	B_2g	943	905	0.00
30	B_2g	762	731	0.00
31	B_2g	432	415	0.00
32	B_2g	321	308	0.00
33	B_2u	3214	3083	37.98
34	B_2u	3190	3061	0.37
35	B_2u	1664	1596	1.92
36	B_2u	1488	1428	6.77
37	B_2u	1296	1244	5.05
38	B_2u	1156	1109	13.25
39	B_2u	1079	1036	0.47
40	B_2u	739	709	0.57
41	B_2u	216	207	0.85
42	B_3g	3213	3082	0.00
43	B_3g	3190	3061	0.00
44	B_3g	1670	1602	0.00
45	B_3g	1489	1428	0.00
46	B_3g	1308	1255	0.00
47	B_3g	1120	1074	0.00
48	B_3g	1002	961	0.00
49	B_3g	612	587	0.00
50	B_3g	570	547	0.00
51	B_3u	939	900	6.74
52	B_3u	751	720	146.60
53	B_3u	376	360	3.62
54	B_3u	105	101	3.55

Unscaled Zero Point Vibrational Energy (zpe) 34902.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33484.9 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 PBE1PBE/6-311G**

A	B	C
0.09453	0.02260	0.01824

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.751
C2	0.709	-0.751
C3	-0.709	0.751
C4	-0.709	-0.751
C5	1.440	1.907
C6	0.692	3.106
C7	-0.692	3.106
C8	-1.440	1.907
C9	1.440	-1.907
C10	0.692	-3.106
C11	-0.692	-3.106
C12	-1.440	-1.907
H13	2.525	1.927
H14	1.218	4.055
H15	-1.218	4.055
H16	-2.525	1.927
H17	2.525	-1.927
H18	1.218	-4.055
H19	-1.218	-4.055
H20	-2.525	-1.927

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		1.5018	1.4170	2.0648	1.3680	2.3553	2.7402	2.4400	2.7566	3.8571	4.1035	3.4177	2.1634	3.3435	3.8250	3.4402	3.2353	4.8332	5.1780	4.1979
C2	1.5018		2.0648	1.4170	2.7566	3.8571	4.1035	3.4177	1.3680	2.3553	2.7402	2.4400	3.2353	4.8332	5.1780	4.1979	2.1634	3.3435	3.8250	3.4402
C3	1.4170	2.0648		1.5018	2.4400	2.7402	2.3553	1.3680	3.4177	4.1035	3.8571	2.7566	3.4402	3.8250	3.3435	2.1634	4.1979	5.1780	4.8332	3.2353
C4	2.0648	1.4170	1.5018		3.4177	4.1035	3.8571	2.7566	2.4400	2.7402	2.3553	1.3680	4.1979	5.1780	4.8332	3.2353	3.4402	3.8250	3.3435	2.1634
C5	1.3680	2.7566	2.4400	3.4177		1.4137	2.4465	2.8806	3.8136	5.0685	5.4476	4.7792	1.0844	2.1601	3.4179	3.9649	3.9838	5.9663	6.5279	5.5150
C6	2.3553	3.8571	2.7402	4.1035	1.4137		1.3840	2.4465	5.0685	6.2123	6.3646	5.4476	2.1793	1.0851	2.1327	3.4260	5.3561	7.1808	7.4119	5.9729
C7	2.7402	4.1035	2.3553	3.8571	2.4465	1.3840		1.4137	5.4476	6.3646	6.2123	5.0685	3.4260	2.1327	1.0851	2.1793	5.9729	7.4119	7.1808	5.3561
C8	2.4400	3.4177	1.3680	2.7566	2.8806	2.4465	1.4137		4.7792	5.4476	5.0685	3.8136	3.9649	3.4179	2.1601	1.0844	5.5150	6.5279	5.9663	3.9838
C9	2.7566	1.3680	3.4177	2.4400	3.8136	5.0685	5.4476	4.7792		1.4137	2.4465	2.8806	3.9838	5.9663	6.5279	5.5150	1.0844	2.1601	3.4179	3.9649
C10	3.8571	2.3553	4.1035	2.7402	5.0685	6.2123	6.3646	5.4476	1.4137		1.3840	2.4465	5.3561	7.1808	7.4119	5.9729	2.1793	1.0851	2.1327	3.4260
C11	4.1035	2.7402	3.8571	2.3553	5.4476	6.3646	6.2123	5.0685	2.4465	1.3840		1.4137	5.9729	7.4119	7.1808	5.3561	3.4260	2.1327	1.0851	2.1793
C12	3.4177	2.4400	2.7566	1.3680	4.7792	5.4476	5.0685	3.8136	2.8806	2.4465	1.4137		5.5150	6.5279	5.9663	3.9838	3.9649	3.4179	2.1601	1.0844
H13	2.1634	3.2353	3.4402	4.1979	1.0844	2.1793	3.4260	3.9649	3.9838	5.3561	5.9729	5.5150		2.4978	4.3054	5.0490	3.8534	6.1231	7.0562	6.3515
H14	3.3435	4.8332	3.8250	5.1780	2.1601	1.0851	2.1327	3.4179	5.9663	7.1808	7.4119	6.5279	2.4978		2.4356	4.3054	6.1231	8.1108	8.4686	7.0562
H15	3.8250	5.1780	3.3435	4.8332	3.4179	2.1327	1.0851	2.1601	6.5279	7.4119	7.1808	5.9663	4.3054	2.4356		2.4978	7.0562	8.4686	8.1108	6.1231
H16	3.4402	4.1979	2.1634	3.2353	3.9649	3.4260	2.1793	1.0844	5.5150	5.9729	5.3561	3.9838	5.0490	4.3054	2.4978		6.3515	7.0562	6.1231	3.8534
H17	3.2353	2.1634	4.1979	3.4402	3.9838	5.3561	5.9729	5.5150	1.0844	2.1793	3.4260	3.9649	3.8534	6.1231	7.0562	6.3515		2.4978	4.3054	5.0490
H18	4.8332	3.3435	5.1780	3.8250	5.9663	7.1808	7.4119	6.5279	2.1601	1.0851	2.1327	3.4179	6.1231	8.1108	8.4686	7.0562	2.4978		2.4356	4.3054
H19	5.1780	3.8250	4.8332	3.3435	6.5279	7.4119	7.1808	5.9663	3.4179	2.1327	1.0851	2.1601	7.0562	8.4686	8.1108	6.1231	4.3054	2.4356		2.4978
H20	4.1979	3.4402	3.2353	2.1634	5.5150	5.9729	5.3561	3.9838	3.9649	3.4260	2.1793	1.0844	6.3515	7.0562	6.1231	3.8534	5.0490	4.3054	2.4978

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	147.663
C1	C3	C4	90.000	C1	C3	C8	122.337
C1	C5	C6	115.703	C1	C5	H13	123.389
C2	C1	C3	90.000	C2	C1	C5	147.663
C2	C4	C3	90.000	C2	C4	C12	122.337
C2	C9	C10	115.703	C2	C9	H17	123.389
C3	C1	C5	122.337	C3	C4	C12	147.663
C3	C8	C7	115.703	C3	C8	H16	123.389
C4	C2	C9	122.337	C4	C3	C8	147.663
C4	C12	C11	115.703	C4	C12	H20	123.389
C5	C6	C7	121.959	C5	C6	H14	119.058
C6	C5	H13	120.908	C6	C7	C8	121.959
C6	C7	H15	118.983	C7	C6	H14	118.983
C7	C8	H16	120.908	C8	C7	H15	119.058
C9	C10	C11	121.959	C9	C10	H18	119.058
C10	C9	H17	120.908	C10	C11	C12	121.959
C10	C11	H19	118.983	C11	C10	H18	118.983
C11	C12	H20	120.908	C12	C11	H19	119.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	C	-0.023
3	C	-0.023
4	C	-0.023
5	C	-0.075
6	C	-0.108
7	C	-0.108
8	C	-0.075
9	C	-0.075
10	C	-0.108
11	C	-0.108
12	C	-0.075
13	H	0.097
14	H	0.108
15	H	0.108
16	H	0.097
17	H	0.097
18	H	0.108
19	H	0.108
20	H	0.097

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	-74.917	0.000	0.000
y	0.000	-59.669	0.000
z	0.000	0.000	-59.123

Traceless
	x	y	z
x	-15.521	0.000	0.000
y	0.000	7.351	0.000
z	0.000	0.000	8.170

Polar
3z²-r²	16.341
x²-y²	-15.248
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	7.461	0.000	0.000
y	0.000	19.262	0.000
z	0.000	0.000	31.403

<r²> (average value of r²) Å²

<r²>	558.065
(<r²>)^1/2	23.623

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C12H8 (biphenylene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)