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	-361.601347
Energy at 298.15K	-361.610058
HF Energy	-361.601347
Nuclear repulsion energy	404.024473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3921	3554	93.29
2	A'	3406	3087	6.19
3	A'	3384	3068	1.35
4	A'	3345	3032	22.46
5	A'	3333	3021	36.61
6	A'	3321	3010	4.14
7	A'	3313	3003	0.85
8	A'	1795	1627	5.16
9	A'	1759	1594	1.09
10	A'	1683	1526	16.44
11	A'	1647	1492	3.83
12	A'	1607	1457	32.89
13	A'	1560	1414	35.49
14	A'	1499	1358	3.88
15	A'	1388	1258	4.73
16	A'	1367	1239	39.40
17	A'	1360	1233	9.94
18	A'	1306	1184	4.67
19	A'	1233	1118	1.35
20	A'	1213	1099	6.83
21	A'	1183	1072	23.21
22	A'	1167	1058	25.81
23	A'	1098	995	4.52
24	A'	974	883	8.49
25	A'	944	856	0.51
26	A'	820	744	5.70
27	A'	660	599	1.55
28	A'	586	531	0.20
29	A'	430	390	4.94
30	A"	1090	988	0.01
31	A"	1062	963	2.12
32	A"	1008	913	0.07
33	A"	956	866	0.48
34	A"	861	781	44.76
35	A"	835	757	90.09
36	A"	810	734	21.88
37	A"	666	603	5.48
38	A"	631	572	0.72
39	A"	473	429	7.29
40	A"	373	339	74.27
41	A"	265	240	0.07
42	A"	230	208	19.51

Atom	x (Å)	y (Å)
N1	-1.082	1.537
C2	-2.226	0.789
C3	-1.916	-0.518
C4	0.424	-1.660
C5	1.764	-1.384
C6	2.226	-0.065
C7	1.356	0.992
C8	0.000	0.704
C9	-0.484	-0.605
H10	-1.047	2.522
H11	-3.182	1.262
H12	-2.613	-1.326
H13	0.078	-2.675
H14	2.474	-2.187
H15	3.282	0.121
H16	1.713	2.004

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3665	2.2171	3.5336	4.0780	3.6751	2.4978	1.3652	2.2230	0.9859	2.1182	3.2460	4.3688	5.1490	4.5874	2.8336
C2	1.3665		1.3430	3.6082	4.5434	4.5327	3.5874	2.2273	2.2304	2.0956	1.0670	2.1499	4.1606	5.5631	5.5477	4.1217
C3	2.2171	1.3430		2.6037	3.7806	4.1662	3.6033	2.2719	1.4340	3.1612	2.1843	1.0672	2.9380	4.6968	5.2364	4.4186
C4	3.5336	3.6082	2.6037		1.3685	2.4063	2.8115	2.4016	1.3925	4.4332	4.6414	3.0552	1.0724	2.1171	3.3671	3.8838
C5	4.0780	4.5434	3.7806	1.3685		1.3971	2.4112	2.7335	2.3799	4.8124	5.6097	4.3776	2.1237	1.0720	2.1369	3.3880
C6	3.6751	4.5327	4.1662	2.4063	1.3971		1.3694	2.3550	2.7633	4.1719	5.5684	5.0002	3.3799	2.1363	1.0721	2.1314
C7	2.4978	3.5874	3.6033	2.8115	2.4112	1.3694		1.3864	2.4366	2.8485	4.5461	4.5962	3.8839	3.3705	2.1138	1.0724
C8	1.3652	2.2273	2.2719	2.4016	2.7335	2.3550	1.3864		1.3952	2.0980	3.2307	3.3084	3.3800	3.8053	3.3331	2.1504
C9	2.2230	2.2304	1.4340	1.3925	2.3799	2.7633	2.4366	1.3952		3.1767	3.2807	2.2474	2.1458	3.3553	3.8352	3.4105
H10	0.9859	2.0956	3.1612	4.4332	4.8124	4.1719	2.8485	2.0980	3.1767		2.4790	4.1539	5.3176	5.8801	4.9500	2.8083
H11	2.1182	1.0670	2.1843	4.6414	5.6097	5.5684	4.5461	3.2307	3.2807	2.4790		2.6496	5.1121	6.6252	6.5637	4.9510
H12	3.2460	2.1499	1.0672	3.0552	4.3776	5.0002	4.5962	3.3084	2.2474	4.1539	2.6496		3.0107	5.1597	6.0694	5.4587
H13	4.3688	4.1606	2.9380	1.0724	2.1237	3.3799	3.8839	3.3800	2.1458	5.3176	5.1121	3.0107		2.4453	4.2519	4.9562
H14	5.1490	5.5631	4.6968	2.1171	1.0720	2.1363	3.3705	3.8053	3.3553	5.8801	6.6252	5.1597	2.4453		2.4449	4.2593
H15	4.5874	5.5477	5.2364	3.3671	2.1369	1.0721	2.1138	3.3331	3.8352	4.9500	6.5637	6.0694	4.2519	2.4449		2.4507
H16	2.8336	4.1217	4.4186	3.8838	3.3880	2.1314	1.0724	2.1504	3.4105	2.8083	4.9510	5.4587	4.9562	4.2593	2.4507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.819	N1	C2	H11	120.521
N1	C8	C7	130.392	N1	C8	C9	107.281
C2	N1	C8	109.244	C2	N1	H10	125.184
C2	C3	C9	106.822	C2	C3	H12	125.866
C3	C2	H11	129.659	C3	C9	C4	134.192
C3	C9	C8	106.833	C4	C5	C6	120.928
C4	C5	H14	119.842	C4	C9	C8	118.975
C5	C4	C9	119.074	C5	C4	H13	120.441
C5	C6	C7	121.277	C5	C6	H15	119.278
C6	C5	H14	119.230	C6	C7	C8	117.419
C6	C7	H16	121.116	C7	C6	H15	119.445
C7	C8	C9	122.327	C8	N1	H10	125.572
C8	C7	H16	121.464	C9	C3	H12	127.312
C9	C4	H13	120.485

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/Def2TZVPP

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	-0.277
2	C	0.091
3	C	-0.260
4	C	-0.082
5	C	-0.126
6	C	-0.032
7	C	-0.247
8	C	0.188
9	C	0.027
10	H	0.180
11	H	0.111
12	H	0.098
13	H	0.085
14	H	0.085
15	H	0.086
16	H	0.073

	x	y	z	Total
	-0.851	1.899	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	17.785	-1.446	0.000
y	-1.446	14.981	0.000
z	0.000	0.000	7.823

<r²>	278.391
(<r²>)^1/2	16.685

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₇N (Indole)