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	-359.316988
Energy at 298.15K	-359.324624
HF Energy	-359.316988
Nuclear repulsion energy	394.666137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3384	62.59
2	A'	3523	3144	12.21
3	A'	3493	3117	22.30
4	A'	3475	3101	3.48
5	A'	3466	3093	5.11
6	A'	3456	3084	3.09
7	A'	3447	3076	1.61
8	A'	1760	1571	4.18
9	A'	1720	1535	0.46
10	A'	1655	1477	5.55
11	A'	1623	1448	7.20
12	A'	1577	1407	31.18
13	A'	1530	1366	24.11
14	A'	1457	1300	6.69
15	A'	1396	1246	19.46
16	A'	1372	1225	4.42
17	A'	1327	1185	16.47
18	A'	1273	1136	1.20
19	A'	1239	1106	2.56
20	A'	1200	1071	1.66
21	A'	1148	1025	1.00
22	A'	1135	1013	10.83
23	A'	1086	969	0.07
24	A'	936	835	4.94
25	A'	918	819	0.17
26	A'	797	712	2.14
27	A'	633	565	0.49
28	A'	565	504	0.07
29	A'	411	367	2.11
30	A"	1040	929	0.00
31	A"	1000	892	1.40
32	A"	917	818	1.77
33	A"	902	805	0.09
34	A"	805	718	26.38
35	A"	786	701	14.05
36	A"	762	680	11.85
37	A"	623	556	4.46
38	A"	594	530	2.77
39	A"	441	393	0.09
40	A"	348	310	83.38
41	A"	246	219	2.38
42	A"	212	189	11.92

Atom	x (Å)	y (Å)
N1	-1.134	1.570
C2	-2.303	0.768
C3	-1.943	-0.563
C4	0.455	-1.693
C5	1.820	-1.389
C6	2.280	-0.040
C7	1.383	1.034
C8	0.000	0.725
C9	-0.490	-0.628
H10	-1.116	2.611
H11	-3.292	1.241
H12	-2.631	-1.412
H13	0.113	-2.737
H14	2.559	-2.202
H15	3.360	0.158
H16	1.734	2.074

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4176	2.2804	3.6291	4.1816	3.7748	2.5739	1.4145	2.2905	1.0412	2.1820	3.3356	4.4836	5.2783	4.7108	2.9121
C2	1.4176		1.3780	3.6962	4.6538	4.6540	3.6961	2.3037	2.2888	2.1921	1.0958	2.2038	4.2570	5.6970	5.6961	4.2431
C3	2.2804	1.3780		2.6513	3.8536	4.2557	3.6900	2.3310	1.4554	3.2792	2.2518	1.0924	2.9930	4.7911	5.3522	4.5247
C4	3.6291	3.6962	2.6513		1.3990	2.4627	2.8810	2.4601	1.4232	4.5815	4.7587	3.0981	1.0983	2.1644	3.4450	3.9784
C5	4.1816	4.6538	3.8536	1.3990		1.4256	2.4627	2.7897	2.4321	4.9623	5.7491	4.4511	2.1750	1.0977	2.1830	3.4646
C6	3.7748	4.6540	4.2557	2.4627	1.4256		1.3994	2.4048	2.8314	4.3083	5.7170	5.0987	3.4596	2.1797	1.0980	2.1835
C7	2.5739	3.6961	3.6900	2.8810	2.4627	1.3994		1.4174	2.5042	2.9551	4.6793	4.7003	3.9792	3.4428	2.1623	1.0974
C8	1.4145	2.3037	2.3310	2.4601	2.7897	2.4048	1.4174		1.4388	2.1916	3.3319	3.3887	3.4634	3.8871	3.4075	2.1970
C9	2.2905	2.2888	1.4554	1.4232	2.4321	2.8314	2.5042	1.4388		3.2990	3.3684	2.2798	2.1931	3.4303	3.9291	3.4994
H10	1.0412	2.1921	3.2792	4.5815	4.9623	4.3083	2.9551	2.1916	3.2990		2.5704	4.2979	5.4871	6.0551	5.1041	2.9000
H11	2.1820	1.0958	2.2518	4.7587	5.7491	5.7170	4.6793	3.3319	3.3684	2.5704		2.7340	5.2362	6.7881	6.7392	5.0938
H12	3.3356	2.2038	1.0924	3.0981	4.4511	5.0987	4.7003	3.3887	2.2798	4.2979	2.7340		3.0471	5.2489	6.1929	5.5855
H13	4.4836	4.2570	2.9930	1.0983	2.1750	3.4596	3.9792	3.4634	2.1931	5.4871	5.2362	3.0471		2.5032	4.3502	5.0766
H14	5.2783	5.6970	4.7911	2.1644	1.0977	2.1797	3.4428	3.8871	3.4303	6.0551	6.7881	5.2489	2.5032		2.4924	4.3548
H15	4.7108	5.6961	5.3522	3.4450	2.1830	1.0980	2.1623	3.4075	3.9291	5.1041	6.7392	6.1929	4.3502	2.4924		2.5131
H16	2.9121	4.2431	4.5247	3.9784	3.4646	2.1835	1.0974	2.1970	3.4994	2.9000	5.0938	5.5855	5.0766	4.3548	2.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.311	N1	C2	H11	119.949
N1	C8	C7	130.701	N1	C8	C9	106.789
C2	N1	C8	108.868	C2	N1	H10	125.444
C2	C3	C9	107.731	C2	C3	H12	125.881
C3	C2	H11	130.740	C3	C9	C4	134.161
C3	C9	C8	107.300	C4	C5	C6	121.349
C4	C5	H14	119.717	C4	C9	C8	118.538
C5	C4	C9	119.031	C5	C4	H13	120.655
C5	C6	C7	121.328	C5	C6	H15	119.208
C6	C5	H14	118.935	C6	C7	C8	117.244
C6	C7	H16	121.514	C7	C6	H15	119.464
C7	C8	C9	122.510	C8	N1	H10	125.688
C8	C7	H16	121.242	C9	C3	H12	126.388
C9	C4	H13	120.314

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/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	-0.274
2	C	-0.002
3	C	-0.116
4	C	-0.084
5	C	-0.089
6	C	-0.082
7	C	-0.098
8	C	0.075
9	C	-0.020
10	H	0.224
11	H	0.088
12	H	0.079
13	H	0.077
14	H	0.073
15	H	0.074
16	H	0.074

	x	y	z	Total
	-0.821	1.933	0.000	2.100
CHELPG
AIM
ESP

	x	y	z
x	12.678	-1.211	0.000
y	-1.211	10.128	0.000
z	0.000	0.000	1.306

<r²>	287.314
(<r²>)^1/2	16.950

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₈H₇N (Indole)