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	-363.648794
Energy at 298.15K	-363.657353
HF Energy	-363.648794
Nuclear repulsion energy	399.957351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3547	62.72
2	A'	3336	3158	5.15
3	A'	3311	3135	1.81
4	A'	3255	3081	23.90
5	A'	3242	3069	36.67
6	A'	3230	3057	4.49
7	A'	3222	3050	0.65
8	A'	1709	1618	2.89
9	A'	1664	1575	2.25
10	A'	1594	1508	6.16
11	A'	1566	1482	3.40
12	A'	1524	1443	30.43
13	A'	1489	1409	12.83
14	A'	1427	1351	25.17
15	A'	1416	1340	16.50
16	A'	1342	1271	7.23
17	A'	1314	1244	10.24
18	A'	1265	1197	4.65
19	A'	1219	1154	1.41
20	A'	1180	1117	0.94
21	A'	1144	1083	24.18
22	A'	1120	1060	10.31
23	A'	1062	1006	5.10
24	A'	936	886	6.01
25	A'	912	863	0.61
26	A'	793	751	2.03
27	A'	636	602	1.18
28	A'	567	537	0.06
29	A'	413	391	4.28
30	A"	1021	967	0.02
31	A"	975	923	4.42
32	A"	915	867	5.20
33	A"	894	846	0.01
34	A"	808	765	17.60
35	A"	784	742	124.90
36	A"	756	716	20.98
37	A"	632	599	3.61
38	A"	601	569	3.27
39	A"	572	542	128.59
40	A"	443	420	10.63
41	A"	257	243	0.50
42	A"	223	211	8.65

Atom	x (Å)	y (Å)
N1	-1.101	1.554
C2	-2.259	0.790
C3	-1.926	-0.539
C4	0.431	-1.678
C5	1.790	-1.390
C6	2.252	-0.059
C7	1.366	1.011
C8	0.000	0.718
C9	-0.490	-0.619
H10	-1.070	2.557
H11	-3.229	1.260
H12	-2.617	-1.366
H13	0.085	-2.706
H14	2.510	-2.200
H15	3.319	0.133
H16	1.725	2.034

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3872	2.2499	3.5774	4.1266	3.7212	2.5263	1.3829	2.2572	1.0028	2.1476	3.2901	4.4221	5.2094	4.6431	2.8668
C2	1.3872		1.3705	3.6514	4.5988	4.5905	3.6319	2.2603	2.2617	2.1290	1.0771	2.1859	4.2095	5.6295	5.6167	4.1739
C3	2.2499	1.3705		2.6181	3.8119	4.2056	3.6388	2.2997	1.4382	3.2117	2.2209	1.0775	2.9564	4.7371	5.2877	4.4668
C4	3.5774	3.6514	2.6181		1.3884	2.4368	2.8473	2.4344	1.4041	4.4931	4.6932	3.0638	1.0841	2.1436	3.4085	3.9315
C5	4.1266	4.5988	3.8119	1.3884		1.4097	2.4389	2.7654	2.4067	4.8743	5.6750	4.4063	2.1526	1.0838	2.1585	3.4254
C6	3.7212	4.5905	4.2056	2.4368	1.4097		1.3894	2.3823	2.7987	4.2284	5.6371	5.0412	3.4205	2.1565	1.0838	2.1584
C7	2.5263	3.6319	3.6388	2.8473	2.4389	1.3894		1.3973	2.4702	2.8851	4.6014	4.6383	3.9314	3.4090	2.1413	1.0841
C8	1.3829	2.2603	2.2997	2.4344	2.7654	2.3823	1.3973		1.4234	2.1277	3.2737	3.3449	3.4245	3.8490	3.3701	2.1701
C9	2.2572	2.2617	1.4382	1.4041	2.4067	2.7987	2.4702	1.4234		3.2278	3.3208	2.2541	2.1649	3.3916	3.8823	3.4561
H10	1.0028	2.1290	3.2117	4.4931	4.8743	4.2284	2.8851	2.1277	3.2278		2.5179	4.2164	5.3877	5.9536	5.0140	2.8439
H11	2.1476	1.0771	2.2209	4.6932	5.6750	5.6371	4.6014	3.2737	3.3208	2.5179		2.6962	5.1679	6.7012	6.6437	5.0139
H12	3.2901	2.1859	1.0775	3.0638	4.4063	5.0412	4.6383	3.3449	2.2541	4.2164	2.6962		3.0159	5.1944	6.1218	5.5148
H13	4.4221	4.2095	2.9564	1.0841	2.1526	3.4205	3.9314	3.4245	2.1649	5.3877	5.1679	3.0159		2.4772	4.3025	5.0155
H14	5.2094	5.6295	4.7371	2.1436	1.0838	2.1565	3.4090	3.8490	3.3916	5.9536	6.7012	5.1944	2.4772		2.4688	4.3063
H15	4.6431	5.6167	5.2877	3.4085	2.1585	1.0838	2.1413	3.3701	3.8823	5.0140	6.6437	6.1218	4.3025	2.4688		2.4810
H16	2.8668	4.1739	4.4668	3.9315	3.4254	2.1584	1.0841	2.1701	3.4561	2.8439	5.0139	5.5148	5.0155	4.3063	2.4810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.344	N1	C2	H11	120.754
N1	C8	C7	130.649	N1	C8	C9	107.086
C2	N1	C8	109.365	C2	N1	H10	125.177
C2	C3	C9	107.242	C2	C3	H12	126.069
C3	C2	H11	129.901	C3	C9	C4	134.182
C3	C9	C8	106.962	C4	C5	C6	121.114
C4	C5	H14	119.731	C4	C9	C8	118.856
C5	C4	C9	119.049	C5	C4	H13	120.560
C5	C6	C7	121.221	C5	C6	H15	119.342
C6	C5	H14	119.155	C6	C7	C8	117.496
C6	C7	H16	121.033	C7	C6	H15	119.438
C7	C8	C9	122.265	C8	N1	H10	125.458
C8	C7	H16	121.471	C9	C3	H12	126.689
C9	C4	H13	120.391

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: mPW1PW91/6-31G

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	-0.812
2	C	0.069
3	C	-0.176
4	C	-0.169
5	C	-0.180
6	C	-0.199
7	C	-0.107
8	C	0.275
9	C	-0.054
10	H	0.344
11	H	0.192
12	H	0.173
13	H	0.166
14	H	0.157
15	H	0.159
16	H	0.164

	x	y	z	Total
	-0.852	1.943	0.000	2.122
CHELPG
AIM
ESP

	x	y	z
x	17.277	-1.411	0.000
y	-1.411	14.052	0.000
z	0.000	0.000	3.976

<r²>	282.223
(<r²>)^1/2	16.800

All results from a given calculation for C8H7N (Indole)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₈H₇N (Indole)