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	-359.128362
Energy at 298.15K	-359.135634
HF Energy	-359.128362
Nuclear repulsion energy	391.144996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3378	45.26
2	A'	3418	3162	9.61
3	A'	3389	3136	16.53
4	A'	3367	3115	1.67
5	A'	3358	3107	2.20
6	A'	3349	3098	1.78
7	A'	3340	3090	0.86
8	A'	1684	1558	3.52
9	A'	1646	1523	0.55
10	A'	1584	1465	3.15
11	A'	1563	1446	4.81
12	A'	1518	1405	24.49
13	A'	1471	1361	19.89
14	A'	1408	1303	6.21
15	A'	1364	1262	19.04
16	A'	1321	1222	5.22
17	A'	1285	1189	14.47
18	A'	1228	1136	0.56
19	A'	1207	1117	2.15
20	A'	1161	1074	1.45
21	A'	1112	1029	1.00
22	A'	1092	1010	9.07
23	A'	1046	968	0.12
24	A'	903	835	4.49
25	A'	887	820	0.54
26	A'	768	711	1.60
27	A'	611	566	0.46
28	A'	547	506	0.05
29	A'	398	368	2.03
30	A"	988	914	0.00
31	A"	946	876	1.26
32	A"	857	793	0.87
33	A"	857	793	1.75
34	A"	761	704	33.35
35	A"	747	691	4.59
36	A"	720	666	15.14
37	A"	596	552	5.66
38	A"	569	527	2.85
39	A"	421	389	0.47
40	A"	313	290	66.46
41	A"	229	212	3.49
42	A"	199	184	17.83

Atom	x (Å)	y (Å)
N1	-1.149	1.581
C2	-2.327	0.769
C3	-1.957	-0.575
C4	0.462	-1.707
C5	1.840	-1.396
C6	2.301	-0.035
C7	1.393	1.049
C8	0.000	0.732
C9	-0.494	-0.637
H10	-1.134	2.632
H11	-3.322	1.245
H12	-2.648	-1.431
H13	0.122	-2.760
H14	2.586	-2.213
H15	3.388	0.168
H16	1.743	2.097

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4313	2.3022	3.6614	4.2181	3.8087	2.5963	1.4283	2.3127	1.0515	2.1992	3.3646	4.5230	5.3230	4.7513	2.9374
C2	1.4313		1.3933	3.7295	4.6957	4.6967	3.7301	2.3273	2.3100	2.2130	1.1034	2.2231	4.2951	5.7464	5.7463	4.2814
C3	2.3022	1.3933		2.6711	3.8849	4.2917	3.7221	2.3530	1.4643	3.3109	2.2751	1.1003	3.0162	4.8289	5.3962	4.5639
C4	3.6614	3.7295	2.6711		1.4129	2.4855	2.9087	2.4825	1.4349	4.6237	4.7998	3.1219	1.1063	2.1828	3.4752	4.0142
C5	4.2181	4.6957	3.8849	1.4129		1.4368	2.4850	2.8130	2.4543	5.0069	5.7986	4.4879	2.1940	1.1058	2.2002	3.4941
C6	3.8087	4.6967	4.2917	2.4855	1.4368		1.4135	2.4249	2.8588	4.3482	5.7664	5.1415	3.4891	2.1964	1.1060	2.2034
C7	2.5963	3.7301	3.7221	2.9087	2.4850	1.4135		1.4281	2.5301	2.9816	4.7187	4.7405	4.0150	3.4725	2.1809	1.1055
C8	1.4283	2.3273	2.3530	2.4825	2.8130	2.4249	1.4281		1.4555	2.2129	3.3615	3.4189	3.4940	3.9185	3.4344	2.2141
C9	2.3127	2.3100	1.4643	1.4349	2.4543	2.8588	2.5301	1.4555		3.3316	3.3974	2.2953	2.2103	3.4591	3.9645	3.5329
H10	1.0515	2.2130	3.3109	4.6237	5.0069	4.3482	2.9816	2.2129	3.3316		2.5907	4.3364	5.5365	6.1078	5.1494	2.9262
H11	2.1992	1.1034	2.2751	4.7998	5.7986	5.7664	4.7187	3.3615	3.3974	2.5907		2.7604	5.2824	6.8453	6.7957	5.1362
H12	3.3646	2.2231	1.1003	3.1219	4.4879	5.1415	4.7405	3.4189	2.2953	4.3364	2.7604		3.0717	5.2912	6.2437	5.6327
H13	4.5230	4.2951	3.0162	1.1063	2.1940	3.4891	4.0150	3.4940	2.2103	5.5365	5.2824	3.0717		2.5239	4.3863	5.1204
H14	5.3230	5.7464	4.8289	2.1828	1.1058	2.1964	3.4725	3.9185	3.4591	6.1078	6.8453	5.2912	2.5239		2.5121	4.3911
H15	4.7513	5.7463	5.3962	3.4752	2.2002	1.1060	2.1809	3.4344	3.9645	5.1494	6.7957	6.2437	4.3863	2.5121		2.5349
H16	2.9374	4.2814	4.5639	4.0142	3.4941	2.2034	1.1055	2.2141	3.5329	2.9262	5.1362	5.6327	5.1204	4.3911	2.5349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.178	N1	C2	H11	119.812
N1	C8	C7	130.713	N1	C8	C9	106.632
C2	N1	C8	108.949	C2	N1	H10	125.386
C2	C3	C9	107.852	C2	C3	H12	125.725
C3	C2	H11	131.010	C3	C9	C4	134.234
C3	C9	C8	107.390	C4	C5	C6	121.427
C4	C5	H14	119.648	C4	C9	C8	118.376
C5	C4	C9	119.045	C5	C4	H13	120.648
C5	C6	C7	121.342	C5	C6	H15	119.253
C6	C5	H14	118.925	C6	C7	C8	117.156
C6	C7	H16	121.540	C7	C6	H15	119.405
C7	C8	C9	122.655	C8	N1	H10	125.665
C8	C7	H16	121.304	C9	C3	H12	126.424
C9	C4	H13	120.308

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: BLYP/STO-3G

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	-0.256
2	C	-0.007
3	C	-0.112
4	C	-0.083
5	C	-0.087
6	C	-0.082
7	C	-0.096
8	C	0.069
9	C	-0.020
10	H	0.220
11	H	0.086
12	H	0.077
13	H	0.075
14	H	0.071
15	H	0.072
16	H	0.072

	x	y	z	Total
	-0.871	1.975	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	13.369	-1.294	0.000
y	-1.294	10.433	0.000
z	0.000	0.000	1.363

<r²>	291.914
(<r²>)^1/2	17.085

All results from a given calculation for C8H7N (Indole)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₈H₇N (Indole)