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	-363.572004
Energy at 298.15K	-363.579916
HF Energy	-363.572004
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3537	43.98
2	A'	3221	3158	10.11
3	A'	3200	3138	3.66
4	A'	3148	3087	34.44
5	A'	3136	3075	53.35
6	A'	3126	3064	6.15
7	A'	3119	3057	2.33
8	A'	1640	1607	2.70
9	A'	1596	1565	1.77
10	A'	1531	1501	4.32
11	A'	1508	1478	2.47
12	A'	1465	1437	19.14
13	A'	1435	1407	8.03
14	A'	1371	1344	28.46
15	A'	1361	1334	4.76
16	A'	1287	1262	14.10
17	A'	1254	1230	10.34
18	A'	1206	1182	2.67
19	A'	1163	1141	1.27
20	A'	1128	1106	0.51
21	A'	1095	1073	20.15
22	A'	1074	1053	6.33
23	A'	1022	1002	4.38
24	A'	898	880	6.02
25	A'	871	854	0.30
26	A'	770	754	1.79
27	A'	609	597	1.08
28	A'	546	535	0.05
29	A'	397	389	3.59
30	A"	927	909	0.02
31	A"	881	864	1.67
32	A"	824	808	2.16
33	A"	801	785	6.25
34	A"	753	738	4.46
35	A"	724	710	57.42
36	A"	693	680	44.23
37	A"	599	587	4.38
38	A"	567	556	0.81
39	A"	416	408	1.83
40	A"	344	338	76.36
41	A"	235	230	0.25
42	A"	203	199	14.23

Atom	x (Å)	y (Å)
N1	-1.103	1.558
C2	-2.265	0.798
C3	-1.933	-0.540
C4	0.432	-1.686
C5	1.796	-1.396
C6	2.261	-0.060
C7	1.370	1.016
C8	0.000	0.720
C9	-0.496	-0.624
H10	-1.067	2.568
H11	-3.236	1.283
H12	-2.633	-1.370
H13	0.083	-2.720
H14	2.521	-2.211
H15	3.334	0.135
H16	1.728	2.047

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3889	2.2567	3.5887	4.1387	3.7325	2.5317	1.3849	2.2648	1.0105	2.1506	3.3036	4.4394	5.2286	4.6597	2.8728
C2	1.3889		1.3784	3.6662	4.6156	4.6065	3.6419	2.2663	2.2692	2.1377	1.0850	2.1984	4.2293	5.6532	5.6384	4.1841
C3	2.2567	1.3784		2.6279	3.8263	4.2218	3.6519	2.3078	1.4393	3.2266	2.2402	1.0853	2.9693	4.7574	5.3108	4.4834
C4	3.5887	3.6662	2.6279		1.3951	2.4480	2.8608	2.4447	1.4104	4.5102	4.7182	3.0811	1.0913	2.1544	3.4268	3.9522
C5	4.1387	4.6156	3.8263	1.3951		1.4148	2.4494	2.7755	2.4190	4.8894	5.7002	4.4294	2.1656	1.0909	2.1702	3.4438
C6	3.7325	4.6065	4.2218	2.4480	1.4148		1.3968	2.3918	2.8147	4.2400	5.6582	5.0666	3.4386	2.1672	1.0908	2.1733
C7	2.5317	3.6419	3.6519	2.8608	2.4494	1.3968		1.4020	2.4851	2.8890	4.6136	4.6605	3.9521	3.4264	2.1527	1.0914
C8	1.3849	2.2663	2.3078	2.4447	2.7755	2.3918	1.4020		1.4330	2.1335	3.2841	3.3616	3.4413	3.8663	3.3854	2.1790
C9	2.2648	2.2692	1.4393	1.4104	2.4190	2.8147	2.4851	1.4330		3.2425	3.3375	2.2631	2.1746	3.4094	3.9053	3.4764
H10	1.0105	2.1377	3.2266	4.5102	4.8894	4.2400	2.8890	2.1335	3.2425		2.5211	4.2377	5.4115	5.9758	5.0287	2.8429
H11	2.1506	1.0850	2.2402	4.7182	5.7002	5.6582	4.6136	3.2841	3.3375	2.5211		2.7198	5.1994	6.7339	6.6694	5.0223
H12	3.3036	2.1984	1.0853	3.0811	4.4294	5.0666	4.6605	3.3616	2.2631	4.2377	2.7198		3.0331	5.2224	6.1543	5.5404
H13	4.4394	4.2293	2.9693	1.0913	2.1656	3.4386	3.9521	3.4413	2.1746	5.4115	5.1994	3.0331		2.4909	4.3273	5.0434
H14	5.2286	5.6532	4.7574	2.1544	1.0909	2.1672	3.4264	3.8663	3.4094	5.9758	6.7339	5.2224	2.4909		2.4831	4.3316
H15	4.6597	5.6384	5.3108	3.4268	2.1702	1.0908	2.1527	3.3854	3.9053	5.0287	6.6694	6.1543	4.3273	2.4831		2.4974
H16	2.8728	4.1841	4.4834	3.9522	3.4438	2.1733	1.0914	2.1790	3.4764	2.8429	5.0223	5.5404	5.0434	4.3316	2.4974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.195	N1	C2	H11	120.474
N1	C8	C7	130.596	N1	C8	C9	106.983
C2	N1	C8	109.661	C2	N1	H10	125.158
C2	C3	C9	107.225	C2	C3	H12	125.956
C3	C2	H11	130.331	C3	C9	C4	134.401
C3	C9	C8	106.937	C4	C5	C6	121.158
C4	C5	H14	119.740	C4	C9	C8	118.663
C5	C4	C9	119.118	C5	C4	H13	120.698
C5	C6	C7	121.200	C5	C6	H15	119.361
C6	C5	H14	119.102	C6	C7	C8	117.439
C6	C7	H16	121.258	C7	C6	H15	119.439
C7	C8	C9	122.421	C8	N1	H10	125.182
C8	C7	H16	121.303	C9	C3	H12	126.820
C9	C4	H13	120.184

All results from a given calculation for C₈H₇N (Indole)

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

Number	Element	Mulliken
1	N	-0.663
2	C	0.038
3	C	-0.228
4	C	-0.210
5	C	-0.143
6	C	-0.158
7	C	-0.171
8	C	0.310
9	C	0.113
10	H	0.326
11	H	0.152
12	H	0.133
13	H	0.128
14	H	0.124
15	H	0.126
16	H	0.124

	x	y	z	Total
	-0.924	1.991	0.000	2.194
CHELPG
AIM
ESP

	x	y	z
x	18.433	-1.519	0.000
y	-1.519	14.672	0.000
z	0.000	0.000	4.441

<r²>	284.129
(<r²>)^1/2	16.856

All results from a given calculation for C8H7N (Indole)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)