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	-360.267439
Energy at 298.15K	-360.275558
HF Energy	-359.448000
Nuclear repulsion energy	396.521877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3438	79.60
2	A'	3290	3141	3.80
3	A'	3267	3119	0.89
4	A'	3215	3069	18.37
5	A'	3199	3055	22.87
6	A'	3185	3041	0.84
7	A'	3180	3037	3.21
8	A'	1626	1552	5.79
9	A'	1577	1506	3.06
10	A'	1530	1461	0.22
11	A'	1526	1457	3.01
12	A'	1476	1410	18.95
13	A'	1441	1375	21.00
14	A'	1400	1337	5.05
15	A'	1364	1302	25.16
16	A'	1301	1242	19.24
17	A'	1287	1229	18.70
18	A'	1238	1182	2.80
19	A'	1219	1164	6.79
20	A'	1164	1112	4.73
21	A'	1128	1077	7.80
22	A'	1076	1028	11.64
23	A'	1022	976	3.44
24	A'	925	883	6.80
25	A'	906	865	0.70
26	A'	765	730	1.27
27	A'	633	604	0.73
28	A'	559	534	0.12
29	A'	404	386	4.30
30	A"	904	863	0.00
31	A"	879	839	0.09
32	A"	812	776	0.18
33	A"	799	763	0.05
34	A"	729	696	116.85
35	A"	703	672	56.66
36	A"	634	605	0.05
37	A"	587	560	0.08
38	A"	567	542	0.47
39	A"	497	474	121.92
40	A"	411	393	5.23
41	A"	244	233	0.07
42	A"	203	194	8.97

Atom	x (Å)	y (Å)
N1	-1.110	1.573
C2	-2.283	0.795
C3	-1.940	-0.547
C4	0.435	-1.693
C5	1.802	-1.405
C6	2.271	-0.060
C7	1.380	1.017
C8	0.000	0.728
C9	-0.491	-0.622
H10	-1.081	2.586
H11	-3.257	1.262
H12	-2.630	-1.378
H13	0.085	-2.723
H14	2.525	-2.217
H15	3.341	0.131
H16	1.746	2.042

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4080	2.2765	3.6130	4.1653	3.7547	2.5521	1.3954	2.2806	1.0130	2.1693	3.3199	4.4592	5.2513	4.6787	2.8942
C2	1.4080		1.3846	3.6847	4.6398	4.6335	3.6706	2.2843	2.2843	2.1574	1.0802	2.2004	4.2406	5.6732	5.6629	4.2177
C3	2.2765	1.3846		2.6372	3.8390	4.2385	3.6702	2.3213	1.4507	3.2482	2.2378	1.0808	2.9726	4.7667	5.3238	4.5039
C4	3.6130	3.6847	2.6372		1.3966	2.4562	2.8698	2.4594	1.4160	4.5391	4.7292	3.0817	1.0880	2.1541	3.4301	3.9576
C5	4.1653	4.6398	3.8390	1.3966		1.4241	2.4584	2.7922	2.4231	4.9230	5.7191	4.4323	2.1640	1.0869	2.1740	3.4472
C6	3.7547	4.6335	4.2385	2.4562	1.4241		1.3974	2.4035	2.8182	4.2700	5.6837	5.0751	3.4445	2.1715	1.0869	2.1664
C7	2.5521	3.6706	3.6702	2.8698	2.4584	1.3974		1.4104	2.4877	2.9187	4.6441	4.6716	3.9577	3.4302	2.1511	1.0879
C8	1.3954	2.2843	2.3213	2.4594	2.7922	2.4035	1.4104		1.4363	2.1493	3.3007	3.3697	3.4518	3.8788	3.3935	2.1849
C9	2.2806	2.2843	1.4507	1.4160	2.4231	2.8182	2.4877	1.4363		3.2613	3.3467	2.2690	2.1787	3.4116	3.9049	3.4782
H10	1.0130	2.1574	3.2482	4.5391	4.9230	4.2700	2.9187	2.1493	3.2613		2.5472	4.2561	5.4351	6.0053	5.0571	2.8785
H11	2.1693	1.0802	2.2378	4.7292	5.7191	5.6837	4.6441	3.3007	3.3467	2.5472		2.7139	5.2012	6.7477	6.6940	5.0633
H12	3.3199	2.2004	1.0808	3.0817	4.4323	5.0751	4.6716	3.3697	2.2690	4.2561	2.7139		3.0303	5.2227	6.1586	5.5540
H13	4.4592	4.2406	2.9726	1.0880	2.1640	3.4445	3.9577	3.4518	2.1787	5.4351	5.2012	3.0303		2.4912	4.3289	5.0455
H14	5.2513	5.6732	4.7667	2.1541	1.0869	2.1715	3.4302	3.8788	3.4116	6.0053	6.7477	5.2227	2.4912		2.4853	4.3291
H15	4.6787	5.6629	5.3238	3.4301	2.1740	1.0869	2.1511	3.3935	3.9049	5.0571	6.6940	6.1586	4.3289	2.4853		2.4889
H16	2.8942	4.2177	4.5039	3.9576	3.4472	2.1664	1.0879	2.1849	3.4782	2.8785	5.0633	5.5540	5.0455	4.3291	2.4889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.211	N1	C2	H11	120.776
N1	C8	C7	130.891	N1	C8	C9	107.286
C2	N1	C8	109.147	C2	N1	H10	125.239
C2	C3	C9	107.323	C2	C3	H12	125.936
C3	C2	H11	130.013	C3	C9	C4	133.826
C3	C9	C8	107.033	C4	C5	C6	121.100
C4	C5	H14	119.794	C4	C9	C8	119.141
C5	C4	C9	118.978	C5	C4	H13	120.649
C5	C6	C7	121.220	C5	C6	H15	119.339
C6	C5	H14	119.106	C6	C7	C8	117.738
C6	C7	H16	120.811	C7	C6	H15	119.441
C7	C8	C9	121.824	C8	N1	H10	125.614
C8	C7	H16	121.451	C9	C3	H12	126.740
C9	C4	H13	120.374

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2=FULL/3-21G

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 C8H7N (Indole)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₈H₇N (Indole)