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	-363.280455
Energy at 298.15K	-363.288703
HF Energy	-363.280455
Nuclear repulsion energy	396.812772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3566	45.78
2	A'	3240	3195	5.76
3	A'	3216	3171	2.13
4	A'	3157	3114	26.21
5	A'	3143	3100	40.63
6	A'	3131	3088	4.94
7	A'	3124	3081	1.26
8	A'	1639	1617	2.42
9	A'	1595	1573	2.21
10	A'	1529	1507	3.69
11	A'	1506	1485	2.14
12	A'	1467	1447	22.49
13	A'	1437	1417	4.37
14	A'	1381	1362	32.92
15	A'	1364	1346	9.39
16	A'	1295	1277	7.57
17	A'	1267	1249	10.12
18	A'	1220	1203	3.75
19	A'	1178	1162	1.27
20	A'	1140	1124	0.69
21	A'	1103	1088	19.77
22	A'	1078	1063	9.56
23	A'	1026	1012	4.79
24	A'	901	889	5.82
25	A'	880	867	0.46
26	A'	766	755	1.48
27	A'	613	604	1.08
28	A'	548	541	0.05
29	A'	398	393	3.88
30	A"	959	946	0.03
31	A"	914	901	3.30
32	A"	851	840	5.97
33	A"	842	830	1.79
34	A"	768	758	9.08
35	A"	745	735	100.46
36	A"	715	706	31.02
37	A"	608	600	6.80
38	A"	577	569	0.00
39	A"	535	527	112.12
40	A"	425	419	9.55
41	A"	247	244	0.42
42	A"	215	212	7.79

Atom	x (Å)	y (Å)
N1	-1.112	1.564
C2	-2.279	0.792
C3	-1.937	-0.549
C4	0.437	-1.690
C5	1.806	-1.397
C6	2.269	-0.055
C7	1.374	1.023
C8	0.000	0.724
C9	-0.495	-0.626
H10	-1.083	2.577
H11	-3.257	1.266
H12	-2.632	-1.385
H13	0.090	-2.728
H14	2.535	-2.212
H15	3.345	0.141
H16	1.734	2.056

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3987	2.2684	3.6045	4.1570	3.7493	2.5444	1.3938	2.2761	1.0132	2.1651	3.3176	4.4576	5.2497	4.6794	2.8887
C2	1.3987		1.3841	3.6794	4.6340	4.6263	3.6599	2.2797	2.2795	2.1484	1.0865	2.2058	4.2433	5.6740	5.6617	4.2072
C3	2.2684	1.3841		2.6341	3.8376	4.2354	3.6652	2.3180	1.4446	3.2406	2.2437	1.0870	2.9764	4.7709	5.3273	4.5016
C4	3.6045	3.6794	2.6341		1.4000	2.4562	2.8706	2.4538	1.4140	4.5298	4.7308	3.0836	1.0940	2.1616	3.4370	3.9647
C5	4.1570	4.6340	3.8376	1.4000		1.4195	2.4578	2.7854	2.4257	4.9124	5.7197	4.4373	2.1714	1.0937	2.1758	3.4534
C6	3.7493	4.6263	4.2354	2.4562	1.4195		1.4014	2.3994	2.8224	4.2618	5.6817	5.0783	3.4487	2.1733	1.0936	2.1777
C7	2.5444	3.6599	3.6652	2.8706	2.4578	1.4014		1.4060	2.4924	2.9068	4.6370	4.6736	3.9646	3.4369	2.1598	1.0941
C8	1.3938	2.2797	2.3180	2.4538	2.7854	2.3994	1.4060		1.4384	2.1458	3.3014	3.3726	3.4535	3.8789	3.3958	2.1866
C9	2.2761	2.2795	1.4446	1.4140	2.4257	2.8224	2.4924	1.4384		3.2570	3.3481	2.2677	2.1815	3.4190	3.9158	3.4876
H10	1.0132	2.1484	3.2406	4.5298	4.9124	4.2618	2.9068	2.1458	3.2570		2.5389	4.2541	5.4332	6.0016	5.0539	2.8646
H11	2.1651	1.0865	2.2437	4.7308	5.7197	5.6817	4.6370	3.3014	3.3481	2.5389		2.7235	5.2108	6.7552	6.6972	5.0531
H12	3.3176	2.2058	1.0870	3.0836	4.4373	5.0783	4.6736	3.3726	2.2677	4.2541	2.7235		3.0352	5.2320	6.1687	5.5589
H13	4.4576	4.2433	2.9764	1.0940	2.1714	3.4487	3.9646	3.4535	2.1815	5.4332	5.2108	3.0352		2.4981	4.3388	5.0586
H14	5.2497	5.6740	4.7709	2.1616	1.0937	2.1733	3.4369	3.8789	3.4190	6.0016	6.7552	5.2320	2.4981		2.4886	4.3424
H15	4.6794	5.6617	5.3273	3.4370	2.1758	1.0936	2.1598	3.3958	3.9158	5.0539	6.6972	6.1687	4.3388	2.4886		2.5027
H16	2.8887	4.2072	4.5016	3.9647	3.4534	2.1777	1.0941	2.1866	3.4876	2.8646	5.0531	5.5589	5.0586	4.3424	2.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.205	N1	C2	H11	120.679
N1	C8	C7	130.673	N1	C8	C9	106.950
C2	N1	C8	109.446	C2	N1	H10	125.172
C2	C3	C9	107.367	C2	C3	H12	125.998
C3	C2	H11	130.115	C3	C9	C4	134.277
C3	C9	C8	107.033	C4	C5	C6	121.180
C4	C5	H14	119.679	C4	C9	C8	118.690
C5	C4	C9	119.086	C5	C4	H13	120.578
C5	C6	C7	121.215	C5	C6	H15	119.378
C6	C5	H14	119.140	C6	C7	C8	117.451
C6	C7	H16	121.052	C7	C6	H15	119.406
C7	C8	C9	122.377	C8	N1	H10	125.382
C8	C7	H16	121.497	C9	C3	H12	126.636
C9	C4	H13	120.336

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: PBEPBE/6-31G

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	-0.732
2	C	0.064
3	C	-0.151
4	C	-0.161
5	C	-0.145
6	C	-0.169
7	C	-0.091
8	C	0.261
9	C	-0.004
10	H	0.319
11	H	0.160
12	H	0.138
13	H	0.132
14	H	0.125
15	H	0.127
16	H	0.129

	x	y	z	Total
	-0.893	2.003	0.000	2.193
CHELPG
AIM
ESP

	x	y	z
x	18.211	-1.488	0.000
y	-1.488	14.534	0.000
z	0.000	0.000	4.028

<r²>	286.299
(<r²>)^1/2	16.920

All results from a given calculation for C8H7N (Indole)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₈H₇N (Indole)