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	-363.842326
Energy at 298.15K	-363.850576
HF Energy	-363.842326
Nuclear repulsion energy	399.189696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3550	66.13
2	A'	3264	3166	3.57
3	A'	3243	3146	1.29
4	A'	3198	3102	20.23
5	A'	3186	3091	33.99
6	A'	3175	3080	3.54
7	A'	3168	3073	1.93
8	A'	1671	1621	2.24
9	A'	1626	1577	1.09
10	A'	1556	1509	6.69
11	A'	1526	1480	3.57
12	A'	1482	1438	21.96
13	A'	1452	1409	10.43
14	A'	1382	1341	35.03
15	A'	1373	1332	3.94
16	A'	1301	1262	10.39
17	A'	1258	1221	9.93
18	A'	1216	1180	2.59
19	A'	1162	1127	1.12
20	A'	1135	1101	0.08
21	A'	1103	1070	24.11
22	A'	1077	1045	4.84
23	A'	1034	1003	5.59
24	A'	906	879	6.27
25	A'	882	856	0.31
26	A'	775	752	2.49
27	A'	614	596	1.15
28	A'	550	534	0.05
29	A'	404	392	3.92
30	A"	983	954	0.01
31	A"	941	913	1.36
32	A"	866	841	2.92
33	A"	859	834	0.08
34	A"	789	765	7.45
35	A"	755	733	58.95
36	A"	731	709	27.33
37	A"	618	599	6.43
38	A"	587	570	1.04
39	A"	435	422	0.49
40	A"	399	387	66.78
41	A"	247	239	0.04
42	A"	215	209	9.41

Atom	x (Å)	y (Å)
N1	-1.094	1.560
C2	-2.254	0.806
C3	-1.933	-0.530
C4	0.425	-1.684
C5	1.786	-1.401
C6	2.255	-0.069
C7	1.372	1.007
C8	0.000	0.718
C9	-0.497	-0.619
H10	-1.055	2.569
H11	-3.226	1.292
H12	-2.640	-1.356
H13	0.072	-2.719
H14	2.509	-2.220
H15	3.331	0.121
H16	1.735	2.037

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3834	2.2521	3.5820	4.1307	3.7240	2.5267	1.3804	2.2590	1.0099	2.1491	3.3002	4.4342	5.2221	4.6528	2.8691
C2	1.3834		1.3735	3.6572	4.6035	4.5930	3.6309	2.2553	2.2619	2.1321	1.0873	2.1957	4.2223	5.6428	5.6265	4.1748
C3	2.2521	1.3735		2.6256	3.8203	4.2141	3.6448	2.3009	1.4393	3.2209	2.2339	1.0870	2.9683	4.7533	5.3045	4.4777
C4	3.5820	3.6572	2.6256		1.3906	2.4417	2.8529	2.4393	1.4088	4.5034	4.7104	3.0827	1.0927	2.1522	3.4215	3.9457
C5	4.1307	4.6035	3.8203	1.3906		1.4129	2.4435	2.7714	2.4134	4.8822	5.6902	4.4268	2.1620	1.0924	2.1690	3.4390
C6	3.7240	4.5930	4.2141	2.4417	1.4129		1.3918	2.3885	2.8068	4.2326	5.6479	5.0620	3.4337	2.1665	1.0923	2.1691
C7	2.5267	3.6309	3.6448	2.8529	2.4435	1.3918		1.4019	2.4768	2.8860	4.6067	4.6558	3.9456	3.4216	2.1502	1.0928
C8	1.3804	2.2553	2.3009	2.4393	2.7714	2.3885	1.4019		1.4259	2.1308	3.2768	3.3570	3.4369	3.8636	3.3840	2.1802
C9	2.2590	2.2619	1.4393	1.4088	2.4134	2.8068	2.4768	1.4259		3.2364	3.3318	2.2665	2.1752	3.4060	3.8988	3.4696
H10	1.0099	2.1321	3.2209	4.5034	4.8822	4.2326	2.8860	2.1308	3.2364		2.5189	4.2327	5.4062	5.9699	5.0228	2.8405
H11	2.1491	1.0873	2.2339	4.7104	5.6902	5.6479	4.6067	3.2768	3.3318	2.5189		2.7117	5.1923	6.7253	6.6609	5.0172
H12	3.3002	2.1957	1.0870	3.0827	4.4268	5.0620	4.6558	3.3570	2.2665	4.2327	2.7117		3.0352	5.2216	6.1513	5.5370
H13	4.4342	4.2223	2.9683	1.0927	2.1620	3.4337	3.9456	3.4369	2.1752	5.4062	5.1923	3.0352		2.4879	4.3229	5.0383
H14	5.2221	5.6428	4.7533	2.1522	1.0924	2.1665	3.4216	3.8636	3.4060	5.9699	6.7253	5.2216	2.4879		2.4815	4.3272
H15	4.6528	5.6265	5.3045	3.4215	2.1690	1.0923	2.1502	3.3840	3.8988	5.0228	6.6609	6.1513	4.3229	2.4815		2.4934
H16	2.8691	4.1748	4.4777	3.9457	3.4390	2.1691	1.0928	2.1802	3.4696	2.8405	5.0172	5.5370	5.0383	4.3272	2.4934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.542	N1	C2	H11	120.409
N1	C8	C7	130.500	N1	C8	C9	107.206
C2	N1	C8	109.375	C2	N1	H10	125.229
C2	C3	C9	107.033	C2	C3	H12	125.948
C3	C2	H11	130.049	C3	C9	C4	134.409
C3	C9	C8	106.843	C4	C5	C6	121.138
C4	C5	H14	119.699	C4	C9	C8	118.748
C5	C4	C9	119.116	C5	C4	H13	120.595
C5	C6	C7	121.193	C5	C6	H15	119.401
C6	C5	H14	119.163	C6	C7	C8	117.511
C6	C7	H16	121.147	C7	C6	H15	119.406
C7	C8	C9	122.294	C8	N1	H10	125.396
C8	C7	H16	121.342	C9	C3	H12	127.020
C9	C4	H13	120.289

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/cc-pVDZ

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	-0.108
2	C	0.073
3	C	-0.031
4	C	-0.014
5	C	0.035
6	C	0.030
7	C	0.021
8	C	0.084
9	C	0.058
10	H	0.080
11	H	-0.012
12	H	-0.048
13	H	-0.049
14	H	-0.038
15	H	-0.037
16	H	-0.044

	x	y	z	Total
	-0.930	2.059	0.000	2.260
CHELPG
AIM
ESP

	x	y	z
x	18.634	-1.494	0.000
y	-1.494	15.053	0.000
z	0.000	0.000	5.023

<r²>	283.737
(<r²>)^1/2	16.845

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)