CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-615.357772
Energy at 298.15K	-615.367693
HF Energy	-615.357772
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3083	0.00
2	A_g	3135	3074	0.00
3	A_g	3118	3057	0.00
4	A_g	1642	1610	0.00
5	A_g	1575	1544	0.00
6	A_g	1417	1389	0.00
7	A_g	1340	1314	0.00
8	A_g	1259	1234	0.00
9	A_g	1154	1131	0.00
10	A_g	1080	1059	0.00
11	A_g	801	785	0.00
12	A_g	594	582	0.00
13	A_g	407	399	0.00
14	A_u	931	913	0.00
15	A_u	861	844	0.00
16	A_u	668	654	0.00
17	A_u	388	380	0.00
18	A_u	146	143	0.00
19	B_1g	878	861	0.00
20	B_1g	790	775	0.00
21	B_1g	524	514	0.00
22	B_1g	241	236	0.00
23	B_1u	3144	3083	109.59
24	B_1u	3119	3058	0.81
25	B_1u	3115	3054	5.08
26	B_1u	1612	1581	10.45
27	B_1u	1470	1441	0.43
28	B_1u	1442	1414	10.18
29	B_1u	1254	1229	2.41
30	B_1u	1103	1081	5.26
31	B_1u	997	977	0.75
32	B_1u	822	806	2.40
33	B_1u	694	680	0.05
34	B_1u	499	489	2.50
35	B_2g	943	925	0.00
36	B_2g	925	906	0.00
37	B_2g	815	799	0.00
38	B_2g	757	742	0.00
39	B_2g	567	556	0.00
40	B_2g	496	486	0.00
41	B_2g	255	250	0.00
42	B_2u	3135	3073	110.00
43	B_2u	3126	3065	26.02
44	B_2u	1621	1589	4.00
45	B_2u	1495	1466	2.32
46	B_2u	1442	1414	1.63
47	B_2u	1360	1333	5.24
48	B_2u	1223	1199	0.08
49	B_2u	1192	1169	13.42
50	B_2u	1163	1141	0.41
51	B_2u	972	953	0.09
52	B_2u	545	535	2.30
53	B_2u	354	347	1.33
54	B_3g	3127	3065	0.00
55	B_3g	3115	3054	0.00
56	B_3g	1599	1568	0.00
57	B_3g	1518	1488	0.00
58	B_3g	1423	1395	0.00
59	B_3g	1403	1375	0.00
60	B_3g	1246	1221	0.00
61	B_3g	1185	1162	0.00
62	B_3g	1114	1092	0.00
63	B_3g	737	723	0.00
64	B_3g	501	491	0.00
65	B_3g	456	447	0.00
66	B_3u	933	914	1.26
67	B_3u	833	817	97.97
68	B_3u	732	718	10.10
69	B_3u	704	690	25.96
70	B_3u	484	474	1.20
71	B_3u	207	203	6.46
72	B_3u	93	91	0.44

Unscaled Zero Point Vibrational Energy (zpe) 44576.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 43703.2 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 B97D3/6-31G*

A	B	C
0.03349	0.01839	0.01187

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

Geometric Data calculated at B97D3/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.714
C2	0.000	-0.714
C3	1.242	1.433
C4	-1.242	1.433
C5	-1.242	-1.433
C6	1.242	-1.433
C7	1.215	2.842
C8	-1.215	2.842
C9	-1.215	-2.842
C10	1.215	-2.842
C11	2.470	0.685
C12	-2.470	0.685
C13	-2.470	-0.685
C14	2.470	-0.685
C15	0.000	3.536
C16	0.000	-3.536
H17	3.412	1.237
H18	-3.412	1.237
H19	-3.412	-1.237
H20	3.412	-1.237
H21	2.159	3.391
H22	-2.159	3.391
H23	-2.159	-3.391
H24	2.159	-3.391
H25	0.000	4.627
H26	0.000	-4.627

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.4277	1.4346	1.4346	2.4798	2.4798	2.4511	2.4511	3.7582	3.7582	2.4701	2.4701	2.8386	2.8386	2.8217	4.2494	3.4516	3.4516	3.9301	3.9301	3.4391	3.4391	4.6378	4.6378	3.9127	5.3404
C2	1.4277		2.4798	2.4798	1.4346	1.4346	3.7582	3.7582	2.4511	2.4511	2.8386	2.8386	2.4701	2.4701	4.2494	2.8217	3.9301	3.9301	3.4516	3.4516	4.6378	4.6378	3.4391	3.4391	5.3404	3.9127
C3	1.4346	2.4798		2.4831	3.7916	2.8655	1.4099	2.8326	4.9309	4.2753	1.4381	3.7860	4.2732	2.4483	2.4420	5.1211	2.1790	4.6574	5.3647	3.4406	2.1623	3.9241	5.9017	4.9099	3.4266	6.1851
C4	1.4346	2.4798	2.4831		2.8655	3.7916	2.8326	1.4099	4.2753	4.9309	3.7860	1.4381	2.4483	4.2732	2.4420	5.1211	4.6574	2.1790	3.4406	5.3647	3.9241	2.1623	4.9099	5.9017	3.4266	6.1851
C5	2.4798	1.4346	3.7916	2.8655		2.4831	4.9309	4.2753	1.4099	2.8326	4.2732	2.4483	1.4381	3.7860	5.1211	2.4420	5.3647	3.4406	2.1790	4.6574	5.9017	4.9099	2.1623	3.9241	6.1851	3.4266
C6	2.4798	1.4346	2.8655	3.7916	2.4831		4.2753	4.9309	2.8326	1.4099	2.4483	4.2732	3.7860	1.4381	5.1211	2.4420	3.4406	5.3647	4.6574	2.1790	4.9099	5.9017	3.9241	2.1623	6.1851	3.4266
C7	2.4511	3.7582	1.4099	2.8326	4.9309	4.2753		2.4307	6.1827	5.6849	2.4957	4.2703	5.1014	3.7439	1.3991	6.4928	2.7205	4.8977	6.1686	4.6332	1.0915	3.4188	7.0879	6.3041	2.1587	7.5672
C8	2.4511	3.7582	2.8326	1.4099	4.2753	4.9309	2.4307		5.6849	6.1827	4.2703	2.4957	3.7439	5.1014	1.3991	6.4928	4.8977	2.7205	4.6332	6.1686	3.4188	1.0915	6.3041	7.0879	2.1587	7.5672
C9	3.7582	2.4511	4.9309	4.2753	1.4099	2.8326	6.1827	5.6849		2.4307	5.1014	3.7439	2.4957	4.2703	6.4928	1.3991	6.1686	4.6332	2.7205	4.8977	7.0879	6.3041	1.0915	3.4188	7.5672	2.1587
C10	3.7582	2.4511	4.2753	4.9309	2.8326	1.4099	5.6849	6.1827	2.4307		3.7439	5.1014	4.2703	2.4957	6.4928	1.3991	4.6332	6.1686	4.8977	2.7205	6.3041	7.0879	3.4188	1.0915	7.5672	2.1587
C11	2.4701	2.8386	1.4381	3.7860	4.2732	2.4483	2.4957	4.2703	5.1014	3.7439		4.9399	5.1263	1.3701	3.7718	4.8902	1.0916	5.9075	6.1877	2.1404	2.7233	5.3618	6.1677	4.0875	4.6514	5.8577
C12	2.4701	2.8386	3.7860	1.4381	2.4483	4.2732	4.2703	2.4957	3.7439	5.1014	4.9399		1.3701	5.1263	3.7718	4.8902	5.9075	1.0916	2.1404	6.1877	5.3618	2.7233	4.0875	6.1677	4.6514	5.8577
C13	2.8386	2.4701	4.2732	2.4483	1.4381	3.7860	5.1014	3.7439	2.4957	4.2703	5.1263	1.3701		4.9399	4.8902	3.7718	6.1877	2.1404	1.0916	5.9075	6.1677	4.0875	2.7233	5.3618	5.8577	4.6514
C14	2.8386	2.4701	2.4483	4.2732	3.7860	1.4381	3.7439	5.1014	4.2703	2.4957	1.3701	5.1263	4.9399		4.8902	3.7718	2.1404	6.1877	5.9075	1.0916	4.0875	6.1677	5.3618	2.7233	5.8577	4.6514
C15	2.8217	4.2494	2.4420	2.4420	5.1211	5.1211	1.3991	1.3991	6.4928	6.4928	3.7718	3.7718	4.8902	4.8902		7.0712	4.1138	4.1138	5.8667	5.8667	2.1641	2.1641	7.2550	7.2550	1.0909	8.1621
C16	4.2494	2.8217	5.1211	5.1211	2.4420	2.4420	6.4928	6.4928	1.3991	1.3991	4.8902	4.8902	3.7718	3.7718	7.0712		5.8667	5.8667	4.1138	4.1138	7.2550	7.2550	2.1641	2.1641	8.1621	1.0909
H17	3.4516	3.9301	2.1790	4.6574	5.3647	3.4406	2.7205	4.8977	6.1686	4.6332	1.0916	5.9075	6.1877	2.1404	4.1138	5.8667		6.8234	7.2581	2.4741	2.4913	5.9727	7.2423	4.7941	4.8092	6.7839
H18	3.4516	3.9301	4.6574	2.1790	3.4406	5.3647	4.8977	2.7205	4.6332	6.1686	5.9075	1.0916	2.1404	6.1877	4.1138	5.8667	6.8234		2.4741	7.2581	5.9727	2.4913	4.7941	7.2423	4.8092	6.7839
H19	3.9301	3.4516	5.3647	3.4406	2.1790	4.6574	6.1686	4.6332	2.7205	4.8977	6.1877	2.1404	1.0916	5.9075	5.8667	4.1138	7.2581	2.4741		6.8234	7.2423	4.7941	2.4913	5.9727	6.7839	4.8092
H20	3.9301	3.4516	3.4406	5.3647	4.6574	2.1790	4.6332	6.1686	4.8977	2.7205	2.1404	6.1877	5.9075	1.0916	5.8667	4.1138	2.4741	7.2581	6.8234		4.7941	7.2423	5.9727	2.4913	6.7839	4.8092
H21	3.4391	4.6378	2.1623	3.9241	5.9017	4.9099	1.0915	3.4188	7.0879	6.3041	2.7233	5.3618	6.1677	4.0875	2.1641	7.2550	2.4913	5.9727	7.2423	4.7941		4.3185	8.0395	6.7812	2.4880	8.3028
H22	3.4391	4.6378	3.9241	2.1623	4.9099	5.9017	3.4188	1.0915	6.3041	7.0879	5.3618	2.7233	4.0875	6.1677	2.1641	7.2550	5.9727	2.4913	4.7941	7.2423	4.3185		6.7812	8.0395	2.4880	8.3028
H23	4.6378	3.4391	5.9017	4.9099	2.1623	3.9241	7.0879	6.3041	1.0915	3.4188	6.1677	4.0875	2.7233	5.3618	7.2550	2.1641	7.2423	4.7941	2.4913	5.9727	8.0395	6.7812		4.3185	8.3028	2.4880
H24	4.6378	3.4391	4.9099	5.9017	3.9241	2.1623	6.3041	7.0879	3.4188	1.0915	4.0875	6.1677	5.3618	2.7233	7.2550	2.1641	4.7941	7.2423	5.9727	2.4913	6.7812	8.0395	4.3185		8.3028	2.4880
H25	3.9127	5.3404	3.4266	3.4266	6.1851	6.1851	2.1587	2.1587	7.5672	7.5672	4.6514	4.6514	5.8577	5.8577	1.0909	8.1621	4.8092	4.8092	6.7839	6.7839	2.4880	2.4880	8.3028	8.3028		9.2530
H26	5.3404	3.9127	6.1851	6.1851	3.4266	3.4266	7.5672	7.5672	2.1587	2.1587	5.8577	5.8577	4.6514	4.6514	8.1621	1.0909	6.7839	6.7839	4.8092	4.8092	8.3028	8.3028	2.4880	2.4880	9.2530

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.081	C1	C2	C6	120.081
C1	C3	C7	119.020	C1	C3	C11	118.580
C1	C4	C8	119.020	C1	C4	C12	118.580
C2	C1	C3	120.081	C2	C1	C4	120.081
C2	C5	C9	119.020	C2	C5	C13	118.580
C2	C6	C10	119.020	C2	C6	C14	118.580
C3	C1	C4	119.839	C3	C7	C15	120.772
C3	C7	H21	119.109	C3	C11	C14	121.339
C3	C11	H17	118.289	C4	C8	C15	120.772
C4	C8	H22	119.109	C4	C12	C13	121.339
C4	C12	H18	118.289	C5	C2	C6	119.839
C5	C9	C16	120.772	C5	C9	H23	119.109
C5	C13	C12	121.339	C5	C13	H19	118.289
C6	C10	C16	120.772	C6	C10	H24	119.109
C6	C14	C11	121.339	C6	C14	H20	118.289
C7	C3	C11	122.400	C7	C15	C8	120.578
C7	C15	H25	119.711	C8	C4	C12	122.400
C8	C15	H25	119.711	C9	C5	C13	122.400
C9	C16	C10	120.578	C9	C16	H26	119.711
C10	C6	C14	122.400	C10	C16	H26	119.711
C11	C14	H20	120.372	C12	C13	H19	120.372
C13	C12	H18	120.372	C14	C11	H17	120.372
C15	C7	H21	120.119	C15	C8	H22	120.119
C16	C9	H23	120.119	C16	C10	H24	120.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.011
2	C	-0.011
3	C	0.158
4	C	0.158
5	C	0.158
6	C	0.158
7	C	-0.224
8	C	-0.224
9	C	-0.224
10	C	-0.224
11	C	-0.199
12	C	-0.199
13	C	-0.199
14	C	-0.199
15	C	-0.128
16	C	-0.128
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.134
21	H	0.133
22	H	0.133
23	H	0.133
24	H	0.133
25	H	0.135
26	H	0.135

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	-96.249	0.000	0.000
y	0.000	-78.926	0.000
z	0.000	0.000	-78.590

Traceless
	x	y	z
x	-17.491	0.000	0.000
y	0.000	8.494	0.000
z	0.000	0.000	8.997

Polar
3z²-r²	17.994
x²-y²	-17.324
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	7.343	0.000	0.000
y	0.000	29.421	0.000
z	0.000	0.000	41.398

<r²> (average value of r²) Å²

<r²>	842.368
(<r²>)^1/2	29.024

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: B97D3/6-31G*

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 C16H10 (Pyrene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)