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	-362.986193
Energy at 298.15K	-362.993584
HF Energy	-361.544741
Nuclear repulsion energy	399.980743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3703	3513	84.88
2	A'	3296	3127	2.91
3	A'	3276	3108	0.59
4	A'	3233	3067	17.58
5	A'	3221	3056	26.41
6	A'	3210	3045	1.45
7	A'	3203	3039	2.15
8	A'	1683	1597	4.91
9	A'	1627	1544	1.29
10	A'	1562	1482	4.54
11	A'	1531	1452	10.97
12	A'	1522	1444	4.12
13	A'	1478	1402	7.03
14	A'	1443	1369	64.39
15	A'	1380	1309	8.09
16	A'	1320	1252	6.32
17	A'	1267	1202	10.58
18	A'	1232	1169	3.08
19	A'	1173	1112	1.07
20	A'	1149	1090	2.81
21	A'	1121	1063	15.05
22	A'	1086	1030	4.21
23	A'	1034	981	4.66
24	A'	909	862	5.54
25	A'	887	841	1.34
26	A'	773	733	2.08
27	A'	612	581	0.98
28	A'	548	520	0.06
29	A'	396	375	4.08
30	A"	876	831	0.13
31	A"	855	811	0.04
32	A"	799	758	0.28
33	A"	790	749	0.89
34	A"	714	677	117.29
35	A"	704	668	29.20
36	A"	594	563	2.96
37	A"	528	501	0.08
38	A"	385	365	16.20
39	A"	331	314	53.32
40	A"	272	258	3.49
41	A"	202	192	13.45
42	A"	130	124	0.00

Atom	x (Å)	y (Å)
N1	-1.087	1.556
C2	-2.246	0.812
C3	-1.928	-0.528
C4	0.419	-1.686
C5	1.779	-1.403
C6	2.251	-0.070
C7	1.372	1.006
C8	0.000	0.716
C9	-0.500	-0.618
H10	-1.045	2.563
H11	-3.211	1.300
H12	-2.634	-1.346
H13	0.067	-2.714
H14	2.497	-2.218
H15	3.321	0.116
H16	1.736	2.030

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3773	2.2480	3.5753	4.1196	3.7136	2.5197	1.3740	2.2521	1.0071	2.1398	3.2894	4.4236	5.2046	4.6377	2.8621
C2	1.3773		1.3781	3.6534	4.5943	4.5832	3.6231	2.2483	2.2573	2.1227	1.0812	2.1934	4.2173	5.6283	5.6107	4.1637
C3	2.2480	1.3781		2.6171	3.8084	4.2041	3.6388	2.2948	1.4310	3.2147	2.2336	1.0807	2.9589	4.7361	5.2884	4.4683
C4	3.5753	3.6534	2.6171		1.3887	2.4425	2.8553	2.4386	1.4092	4.4940	4.7006	3.0723	1.0867	2.1444	3.4157	3.9421
C5	4.1196	4.5943	3.8084	1.3887		1.4137	2.4428	2.7667	2.4099	4.8683	5.6750	4.4134	2.1564	1.0860	2.1645	3.4330
C6	3.7136	4.5832	4.2041	2.4425	1.4137		1.3899	2.3847	2.8048	4.2190	5.6318	5.0493	3.4293	2.1612	1.0860	2.1626
C7	2.5197	3.6231	3.6388	2.8553	2.4428	1.3899		1.4019	2.4774	2.8750	4.5925	4.6454	3.9420	3.4142	2.1430	1.0867
C8	1.3740	2.2483	2.2948	2.4386	2.7667	2.3847	1.4019		1.4244	2.1218	3.2640	3.3457	3.4309	3.8525	3.3749	2.1766
C9	2.2521	2.2573	1.4310	1.4092	2.4099	2.8048	2.4774	1.4244		3.2268	3.3210	2.2555	2.1715	3.3969	3.8905	3.4649
H10	1.0071	2.1227	3.2147	4.4940	4.8683	4.2190	2.8750	2.1218	3.2268		2.5076	4.2197	5.3926	5.9496	5.0052	2.8314
H11	2.1398	1.0812	2.2336	4.7006	5.6750	5.6318	4.5925	3.2640	3.3210	2.5076		2.7081	5.1822	6.7048	6.6389	5.0006
H12	3.2894	2.1934	1.0807	3.0723	4.4134	5.0493	4.6454	3.3457	2.2555	4.2197	2.7081		3.0275	5.2044	6.1322	5.5221
H13	4.4236	4.2173	2.9589	1.0867	2.1564	3.4293	3.9420	3.4309	2.1715	5.3926	5.1822	3.0275		2.4801	4.3126	5.0288
H14	5.2046	5.6283	4.7361	2.1444	1.0860	2.1612	3.4142	3.8525	3.3969	5.9496	6.7048	5.2044	2.4801		2.4748	4.3152
H15	4.6377	5.6107	5.2884	3.4157	2.1645	1.0860	2.1430	3.3749	3.8905	5.0052	6.6389	6.1322	4.3126	2.4748		2.4855
H16	2.8621	4.1637	4.4683	3.9421	3.4330	2.1626	1.0867	2.1766	3.4649	2.8314	5.0006	5.5221	5.0288	4.3152	2.4855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.341	N1	C2	H11	120.527
N1	C8	C7	130.381	N1	C8	C9	107.162
C2	N1	C8	109.605	C2	N1	H10	125.079
C2	C3	C9	106.930	C2	C3	H12	125.832
C3	C2	H11	130.132	C3	C9	C4	134.275
C3	C9	C8	106.962	C4	C5	C6	121.287
C4	C5	H14	119.620	C4	C9	C8	118.763
C5	C4	C9	118.935	C5	C4	H13	120.692
C5	C6	C7	121.222	C5	C6	H15	119.397
C6	C5	H14	119.092	C6	C7	C8	117.336
C6	C7	H16	121.183	C7	C6	H15	119.381
C7	C8	C9	122.457	C8	N1	H10	125.316
C8	C7	H16	121.482	C9	C3	H12	127.238
C9	C4	H13	120.372

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2=FULL/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 C8H7N (Indole)

using model chemistry: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)