CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-59.288800
Energy at 298.15K	-59.296915
HF Energy	-59.288800
Nuclear repulsion energy	196.845193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3537	59.37
2	A'	3251	3140	4.75
3	A'	3228	3117	0.74
4	A'	3190	3080	25.12
5	A'	3177	3068	33.93
6	A'	3163	3054	6.46
7	A'	3149	3041	0.01
8	A'	1664	1607	1.94
9	A'	1624	1569	0.45
10	A'	1553	1499	9.55
11	A'	1514	1462	2.72
12	A'	1481	1430	22.38
13	A'	1441	1392	5.29
14	A'	1388	1341	43.83
15	A'	1364	1317	6.96
16	A'	1289	1245	8.91
17	A'	1250	1207	8.87
18	A'	1203	1161	2.18
19	A'	1153	1113	0.69
20	A'	1128	1089	0.45
21	A'	1095	1058	28.92
22	A'	1073	1036	7.87
23	A'	1026	990	7.44
24	A'	889	859	5.95
25	A'	857	828	0.52
26	A'	762	736	3.82
27	A'	596	575	1.53
28	A'	534	516	0.05
29	A'	388	375	4.16
30	A"	994	960	1.08
31	A"	962	929	9.40
32	A"	891	861	10.57
33	A"	872	842	4.50
34	A"	788	761	86.18
35	A"	775	749	73.06
36	A"	738	713	48.42
37	A"	611	590	10.23
38	A"	574	555	0.87
39	A"	431	416	1.82
40	A"	392	378	71.06
41	A"	245	237	0.02
42	A"	219	211	13.64

Atom	x (Å)	y (Å)
N1	-1.101	1.579
C2	-2.274	0.827
C3	-1.957	-0.530
C4	0.423	-1.712
C5	1.803	-1.426
C6	2.282	-0.075
C7	1.390	1.019
C8	0.000	0.725
C9	-0.505	-0.625
H10	-1.056	2.593
H11	-3.246	1.320
H12	-2.671	-1.352
H13	0.067	-2.746
H14	2.526	-2.248
H15	3.360	0.112
H16	1.758	2.049

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3939	2.2761	3.6262	4.1787	3.7650	2.5526	1.3934	2.2835	1.0153	2.1607	3.3249	4.4800	5.2722	4.6954	2.8970
C2	1.3939		1.3929	3.7036	4.6582	4.6441	3.6689	2.2764	2.2886	2.1456	1.0897	2.2143	4.2716	5.7002	5.6791	4.2133
C3	2.2761	1.3929		2.6574	3.8658	4.2631	3.6877	2.3245	1.4551	3.2504	2.2542	1.0886	3.0019	4.8010	5.3558	4.5225
C4	3.6262	3.7036	2.6574		1.4096	2.4764	2.8964	2.4725	1.4287	4.5520	4.7591	3.1146	1.0938	2.1702	3.4573	3.9907
C5	4.1787	4.6582	3.8658	1.4096		1.4329	2.4792	2.8063	2.4433	4.9327	5.7473	4.4747	2.1809	1.0944	2.1885	3.4753
C6	3.7650	4.6441	4.2631	2.4764	1.4329		1.4113	2.4177	2.8407	4.2735	5.7007	5.1143	3.4694	2.1864	1.0945	2.1879
C7	2.5526	3.6689	3.6877	2.8964	2.4792	1.4113		1.4206	2.5088	2.9091	4.6453	4.7018	3.9902	3.4584	2.1686	1.0943
C8	1.3934	2.2764	2.3245	2.4725	2.8063	2.4177	1.4206		1.4414	2.1467	3.2999	3.3829	3.4711	3.9006	3.4152	2.2012
C9	2.2835	2.2886	1.4551	1.4287	2.4433	2.8407	2.5088	1.4414		3.2656	3.3608	2.2841	2.1965	3.4379	3.9350	3.5037
H10	1.0153	2.1456	3.2504	4.5520	4.9327	4.2735	2.9091	2.1467	3.2656		2.5327	4.2626	5.4563	6.0224	5.0654	2.8665
H11	2.1607	1.0897	2.2542	4.7591	5.7473	5.7007	4.6453	3.2999	3.3608	2.5327		2.7329	5.2449	6.7853	6.7151	5.0566
H12	3.3249	2.2143	1.0886	3.1146	4.4747	5.1143	4.7018	3.3829	2.2841	4.2626	2.7329		3.0728	5.2733	6.2059	5.5840
H13	4.4800	4.2716	3.0019	1.0938	2.1809	3.4694	3.9902	3.4711	2.1965	5.4563	5.2449	3.0728		2.5084	4.3602	5.0845
H14	5.2722	5.7002	4.8010	2.1702	1.0944	2.1864	3.4584	3.9006	3.4379	6.0224	6.7853	5.2733	2.5084		2.5033	4.3651
H15	4.6954	5.6791	5.3558	3.4573	2.1885	1.0945	2.1686	3.4152	3.9350	5.0654	6.7151	6.2059	4.3602	2.5033		2.5134
H16	2.8970	4.2133	4.5225	3.9907	3.4753	2.1879	1.0943	2.2012	3.5037	2.8665	5.0566	5.5840	5.0845	4.3651	2.5134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.514	N1	C2	H11	120.422
N1	C8	C7	130.220	N1	C8	C9	107.308
C2	N1	C8	109.509	C2	N1	H10	125.159
C2	C3	C9	106.923	C2	C3	H12	125.890
C3	C2	H11	130.064	C3	C9	C4	134.291
C3	C9	C8	106.745	C4	C5	C6	121.198
C4	C5	H14	119.618	C4	C9	C8	118.964
C5	C4	C9	118.821	C5	C4	H13	120.663
C5	C6	C7	121.305	C5	C6	H15	119.367
C6	C5	H14	119.184	C6	C7	C8	117.241
C6	C7	H16	121.144	C7	C6	H15	119.327
C7	C8	C9	122.472	C8	N1	H10	125.332
C8	C7	H16	121.615	C9	C3	H12	127.187
C9	C4	H13	120.517

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/CEP-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

Number	Element	Mulliken
1	N	0.237
2	C	-0.526
3	C	-0.270
4	C	0.013
5	C	-0.427
6	C	-0.325
7	C	-0.421
8	C	-0.699
9	C	0.222
10	H	0.322
11	H	0.300
12	H	0.352
13	H	0.331
14	H	0.293
15	H	0.289
16	H	0.310

	x	y	z	Total
	-0.814	2.000	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	18.791	-1.641	0.000
y	-1.641	15.103	0.000
z	0.000	0.000	5.804

<r²>	226.060
(<r²>)^1/2	15.035

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)