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	-363.732303
Energy at 298.15K	-363.740499
HF Energy	-363.732303
Nuclear repulsion energy	402.108042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3552	54.89
2	A'	3275	3140	7.64
3	A'	3255	3120	2.25
4	A'	3209	3077	26.61
5	A'	3197	3065	42.96
6	A'	3186	3054	4.72
7	A'	3179	3048	2.14
8	A'	1688	1618	2.89
9	A'	1645	1577	1.91
10	A'	1573	1508	7.87
11	A'	1542	1479	4.93
12	A'	1500	1438	24.06
13	A'	1473	1412	15.37
14	A'	1395	1338	34.72
15	A'	1388	1331	5.18
16	A'	1319	1264	8.81
17	A'	1273	1220	9.40
18	A'	1234	1183	3.98
19	A'	1176	1127	1.04
20	A'	1148	1101	1.04
21	A'	1120	1074	26.44
22	A'	1094	1048	4.46
23	A'	1043	1000	5.99
24	A'	911	873	6.05
25	A'	883	847	0.43
26	A'	777	745	2.82
27	A'	610	585	1.26
28	A'	548	525	0.06
29	A'	396	380	4.18
30	A"	964	924	0.00
31	A"	922	883	1.57
32	A"	853	818	3.22
33	A"	849	814	0.07
34	A"	777	745	9.33
35	A"	747	716	101.00
36	A"	721	691	36.41
37	A"	618	592	6.58
38	A"	583	559	0.73
39	A"	427	410	0.64
40	A"	409	392	86.57
41	A"	244	234	0.04
42	A"	213	204	12.10

Atom	x (Å)	y (Å)
N1	-1.085	1.549
C2	-2.237	0.801
C3	-1.920	-0.525
C4	0.422	-1.673
C5	1.773	-1.392
C6	2.239	-0.068
C7	1.363	0.999
C8	0.000	0.711
C9	-0.494	-0.614
H10	-1.047	2.551
H11	-3.201	1.284
H12	-2.623	-1.343
H13	0.072	-2.700
H14	2.490	-2.204
H15	3.307	0.119
H16	1.726	2.021

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3729	2.2354	3.5567	4.1008	3.6968	2.5092	1.3710	2.2422	1.0033	2.1319	3.2752	4.4032	5.1839	4.6187	2.8505
C2	1.3729		1.3629	3.6312	4.5699	4.5592	3.6049	2.2385	2.2448	2.1167	1.0788	2.1782	4.1932	5.6014	5.5849	4.1460
C3	2.2354	1.3629		2.6080	3.7934	4.1841	3.6194	2.2837	1.4292	3.1979	2.2168	1.0787	2.9493	4.7195	5.2663	4.4468
C4	3.5567	3.6312	2.6080		1.3801	2.4242	2.8327	2.4211	1.3997	4.4721	4.6764	3.0630	1.0845	2.1359	3.3963	3.9173
C5	4.1008	4.5699	3.7934	1.3801		1.4032	2.4257	2.7507	2.3964	4.8476	5.6481	4.3966	2.1452	1.0840	2.1532	3.4132
C6	3.6968	4.5592	4.1841	2.4242	1.4032		1.3808	2.3708	2.7867	4.2022	5.6055	5.0267	3.4084	2.1509	1.0840	2.1515
C7	2.5092	3.6049	3.6194	2.8327	2.4257	1.3808		1.3928	2.4593	2.8664	4.5726	4.6232	3.9171	3.3960	2.1335	1.0846
C8	1.3710	2.2385	2.2837	2.4211	2.7507	2.3708	1.3928		1.4143	2.1170	3.2518	3.3320	3.4116	3.8345	3.3591	2.1664
C9	2.2422	2.2448	1.4292	1.3997	2.3964	2.7867	2.4593	1.4143		3.2133	3.3064	2.2510	2.1610	3.3815	3.8705	3.4452
H10	1.0033	2.1167	3.1979	4.4721	4.8476	4.2022	2.8664	2.1170	3.2133		2.4991	4.2013	5.3688	5.9270	4.9865	2.8227
H11	2.1319	1.0788	2.2168	4.6764	5.6481	5.6055	4.5726	3.2518	3.3064	2.4991		2.6899	5.1561	6.6755	6.6109	4.9813
H12	3.2752	2.1782	1.0787	3.0630	4.3966	5.0267	4.6232	3.3320	2.2510	4.2013	2.6899		3.0179	5.1859	6.1077	5.4982
H13	4.4032	4.1932	2.9493	1.0845	2.1452	3.4084	3.9171	3.4116	2.1610	5.3688	5.1561	3.0179		2.4682	4.2903	5.0017
H14	5.1839	5.6014	4.7195	2.1359	1.0840	2.1509	3.3960	3.8345	3.3815	5.9270	6.6755	5.1859	2.4682		2.4631	4.2942
H15	4.6187	5.5849	5.2663	3.3963	2.1532	1.0840	2.1335	3.3591	3.8705	4.9865	6.6109	6.1077	4.2903	2.4631		2.4729
H16	2.8505	4.1460	4.4468	3.9173	3.4132	2.1515	1.0846	2.1664	3.4452	2.8227	4.9813	5.4982	5.0017	4.2942	2.4729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.587	N1	C2	H11	120.347
N1	C8	C7	130.430	N1	C8	C9	107.216
C2	N1	C8	109.335	C2	N1	H10	125.221
C2	C3	C9	106.999	C2	C3	H12	125.879
C3	C2	H11	130.066	C3	C9	C4	134.418
C3	C9	C8	106.864	C4	C5	C6	121.146
C4	C5	H14	119.697	C4	C9	C8	118.718
C5	C4	C9	119.099	C5	C4	H13	120.540
C5	C6	C7	121.216	C5	C6	H15	119.372
C6	C5	H14	119.156	C6	C7	C8	117.467
C6	C7	H16	121.070	C7	C6	H15	119.412
C7	C8	C9	122.353	C8	N1	H10	125.444
C8	C7	H16	121.463	C9	C3	H12	127.122
C9	C4	H13	120.360

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/6-311G*

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	-0.677
2	C	-0.008
3	C	-0.295
4	C	-0.210
5	C	-0.222
6	C	-0.228
7	C	-0.191
8	C	0.342
9	C	-0.065
10	H	0.357
11	H	0.217
12	H	0.198
13	H	0.196
14	H	0.194
15	H	0.195
16	H	0.199

	x	y	z	Total
	-0.912	2.068	0.000	2.260
CHELPG
AIM
ESP

	x	y	z
x	18.240	-1.470	0.000
y	-1.470	14.730	0.000
z	0.000	0.000	5.653

<r²>	279.771
(<r²>)^1/2	16.726

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)