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	-363.870005
Energy at 298.15K	-363.878165
HF Energy	-363.870005
Nuclear repulsion energy	399.427229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3534	60.90
2	A'	3278	3155	4.92
3	A'	3257	3135	2.22
4	A'	3208	3088	24.08
5	A'	3196	3076	40.55
6	A'	3185	3066	5.02
7	A'	3178	3059	1.87
8	A'	1661	1598	2.81
9	A'	1621	1560	0.84
10	A'	1553	1495	8.64
11	A'	1526	1469	2.62
12	A'	1488	1432	21.54
13	A'	1455	1400	12.75
14	A'	1390	1337	25.09
15	A'	1382	1330	12.79
16	A'	1302	1253	14.66
17	A'	1270	1222	10.88
18	A'	1225	1179	3.43
19	A'	1176	1132	1.25
20	A'	1145	1102	0.70
21	A'	1112	1070	25.60
22	A'	1091	1050	7.37
23	A'	1033	995	7.11
24	A'	901	867	6.18
25	A'	879	846	0.44
26	A'	768	739	2.49
27	A'	607	584	1.34
28	A'	545	524	0.06
29	A'	398	383	4.45
30	A"	974	937	0.03
31	A"	935	900	1.98
32	A"	857	825	3.69
33	A"	851	819	0.28
34	A"	776	747	16.84
35	A"	750	722	101.92
36	A"	726	698	37.54
37	A"	609	586	8.23
38	A"	579	557	1.03
39	A"	427	411	3.64
40	A"	393	378	69.56
41	A"	242	233	0.05
42	A"	213	205	12.33

Atom	x (Å)	y (Å)
N1	-1.091	1.565
C2	-2.252	0.810
C3	-1.937	-0.525
C4	0.422	-1.688
C5	1.785	-1.408
C6	2.257	-0.073
C7	1.375	1.004
C8	0.000	0.716
C9	-0.497	-0.617
H10	-1.052	2.572
H11	-3.218	1.296
H12	-2.640	-1.347
H13	0.067	-2.715
H14	2.503	-2.223
H15	3.327	0.113
H16	1.739	2.029

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3846	2.2547	3.5874	4.1365	3.7271	2.5292	1.3826	2.2615	1.0083	2.1438	3.2974	4.4340	5.2220	4.6508	2.8682
C2	1.3846		1.3726	3.6595	4.6065	4.5946	3.6325	2.2544	2.2628	2.1322	1.0814	2.1914	4.2201	5.6407	5.6228	4.1732
C3	2.2547	1.3726		2.6293	3.8247	4.2176	3.6479	2.3005	1.4430	3.2217	2.2275	1.0809	2.9681	4.7534	5.3023	4.4760
C4	3.5874	3.6595	2.6293		1.3915	2.4444	2.8561	2.4407	1.4106	4.5077	4.7070	3.0803	1.0868	2.1493	3.4183	3.9431
C5	4.1365	4.6065	3.8247	1.3915		1.4162	2.4471	2.7745	2.4146	4.8876	5.6873	4.4248	2.1585	1.0863	2.1663	3.4371
C6	3.7271	4.5946	4.2176	2.4444	1.4162		1.3920	2.3905	2.8064	4.2357	5.6435	5.0592	3.4316	2.1641	1.0865	2.1643
C7	2.5292	3.6325	3.6479	2.8561	2.4471	1.3920		1.4048	2.4763	2.8890	4.6026	4.6523	3.9429	3.4188	2.1458	1.0870
C8	1.3826	2.2544	2.3005	2.4407	2.7745	2.3905	1.4048		1.4228	2.1333	3.2703	3.3500	3.4321	3.8606	3.3812	2.1787
C9	2.2615	2.2628	1.4430	1.4106	2.4146	2.8064	2.4763	1.4228		3.2373	3.3271	2.2638	2.1725	3.4027	3.8927	3.4638
H10	1.0083	2.1322	3.2217	4.5077	4.8876	4.2357	2.8890	2.1333	3.2373		2.5145	4.2284	5.4045	5.9692	5.0219	2.8431
H11	2.1438	1.0814	2.2275	4.7070	5.6873	5.6435	4.6026	3.2703	3.3271	2.5145		2.7056	5.1852	6.7174	6.6514	5.0112
H12	3.2974	2.1914	1.0809	3.0803	4.4248	5.0592	4.6523	3.3500	2.2638	4.2284	2.7056		3.0330	5.2171	6.1426	5.5285
H13	4.4340	4.2201	2.9681	1.0868	2.1585	3.4316	3.9429	3.4321	2.1725	5.4045	5.1852	3.0330		2.4856	4.3159	5.0299
H14	5.2220	5.6407	4.7534	2.1493	1.0863	2.1641	3.4188	3.8606	3.4027	5.9692	6.7174	5.2171	2.4856		2.4770	4.3196
H15	4.6508	5.6228	5.3023	3.4183	2.1663	1.0865	2.1458	3.3812	3.8927	5.0219	6.6514	6.1426	4.3159	2.4770		2.4881
H16	2.8682	4.1732	4.4760	3.9431	3.4371	2.1643	1.0870	2.1787	3.4638	2.8431	5.0112	5.5285	5.0299	4.3196	2.4881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.720	N1	C2	H11	120.270
N1	C8	C7	130.295	N1	C8	C9	107.436
C2	N1	C8	109.115	C2	N1	H10	125.281
C2	C3	C9	106.940	C2	C3	H12	126.133
C3	C2	H11	130.009	C3	C9	C4	134.257
C3	C9	C8	106.789	C4	C5	C6	121.057
C4	C5	H14	119.817	C4	C9	C8	118.954
C5	C4	C9	119.019	C5	C4	H13	120.642
C5	C6	C7	121.244	C5	C6	H15	119.320
C6	C5	H14	119.127	C6	C7	C8	117.457
C6	C7	H16	121.134	C7	C6	H15	119.437
C7	C8	C9	122.269	C8	N1	H10	125.603
C8	C7	H16	121.408	C9	C3	H12	126.927
C9	C4	H13	120.339

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: TPSSh/6-31+G**

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	-0.248
2	C	-0.121
3	C	0.096
4	C	-0.665
5	C	0.077
6	C	-0.452
7	C	0.188
8	C	-1.568
9	C	1.501
10	H	0.314
11	H	0.153
12	H	0.152
13	H	0.148
14	H	0.142
15	H	0.144
16	H	0.138

	x	y	z	Total
	-0.894	1.992	0.000	2.183
CHELPG
AIM
ESP

	x	y	z
x	19.855	-1.598	0.000
y	-1.598	15.913	0.000
z	0.000	0.000	8.170

<r²>	283.662
(<r²>)^1/2	16.842

All results from a given calculation for C8H7N (Indole)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)