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	-42.270688
Energy at 298.15K	-42.278661
Nuclear repulsion energy	115.418450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3177	3.18
2	A	3264	3161	17.72
3	A	3248	3145	7.04
4	A	3233	3130	0.64
5	A	3150	3051	28.57
6	A	3120	3022	49.47
7	A	3037	2941	85.12
8	A	1541	1492	1.59
9	A	1534	1485	34.97
10	A	1521	1473	8.04
11	A	1505	1457	14.51
12	A	1458	1412	12.85
13	A	1426	1381	0.69
14	A	1385	1342	0.01
15	A	1305	1264	56.39
16	A	1291	1250	0.06
17	A	1145	1109	3.92
18	A	1113	1078	26.11
19	A	1111	1076	16.90
20	A	1076	1042	7.33
21	A	1053	1020	9.43
22	A	965	935	11.04
23	A	929	900	0.04
24	A	876	848	0.00
25	A	868	841	0.11
26	A	764	740	213.03
27	A	736	713	0.00
28	A	658	637	4.17
29	A	616	597	0.00
30	A	608	589	12.70
31	A	348	337	1.06
32	A	197	191	6.46
33	A	69	67	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.073	-0.000	0.020
H2	-2.460	0.894	-0.494
H3	-2.460	-0.893	-0.495
H4	-2.441	-0.001	1.061
C5	1.563	-0.725	0.012
H6	2.431	-1.379	0.019
C7	1.563	0.725	0.012
H8	2.431	1.379	0.019
C9	0.215	1.141	-0.012
H10	-0.219	2.138	-0.020
C11	0.215	-1.141	-0.012
H12	-0.219	-2.138	-0.020
N13	-0.599	0.000	-0.031

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1011	1.1011	1.1046	3.7075	4.7101	3.7075	4.7101	2.5576	2.8300	2.5576	2.8300	1.4754
H2	1.1011		1.7871	1.7941	4.3659	5.4175	4.0582	4.9415	2.7300	2.6065	3.3961	3.7998	2.1164
H3	1.1011	1.7871		1.7941	4.0584	4.9418	4.3659	5.4173	3.3959	3.7994	2.7303	2.6071	2.1164
H4	1.1046	1.7941	1.7941		4.2017	5.1687	4.2019	5.1691	3.0839	3.2675	3.0834	3.2666	2.1415
C5	3.7075	4.3659	4.0584	4.2017		1.0866	1.4500	2.2759	2.3019	3.3725	1.4104	2.2746	2.2802
H6	4.7101	5.4175	4.9418	5.1687	1.0866		2.2759	2.7578	3.3555	4.4037	2.2281	2.7569	3.3287
C7	3.7075	4.0582	4.3659	4.2019	1.4500	2.2759		1.0866	1.4104	2.2746	2.3019	3.3725	2.2802
H8	4.7101	4.9415	5.4173	5.1691	2.2759	2.7578	1.0866		2.2281	2.7569	3.3555	4.4037	3.3287
C9	2.5576	2.7300	3.3959	3.0839	2.3019	3.3555	1.4104	2.2281		1.0875	2.2825	3.3079	1.4020
H10	2.8300	2.6065	3.7994	3.2675	3.3725	4.4037	2.2746	2.7569	1.0875		3.3080	4.2759	2.1714
C11	2.5576	3.3961	2.7303	3.0834	1.4104	2.2281	2.3019	3.3555	2.2825	3.3080		1.0875	1.4020
H12	2.8300	3.7998	2.6071	3.2666	2.2746	2.7569	3.3725	4.4037	3.3079	4.2759	1.0875		2.1714
N13	1.4754	2.1164	2.1164	2.1415	2.2802	3.3287	2.2802	3.3287	1.4020	2.1714	1.4020	2.1714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.442	C1	N13	C11	125.439
H2	C1	H3	108.484	H2	C1	H4	108.856
H2	C1	N13	109.595	H3	C1	H4	108.857
H3	C1	N13	109.598	H4	C1	N13	111.395
C5	C7	H8	126.995	C5	C7	C9	107.166
C5	C11	H12	130.741	C5	C11	N13	108.342
H6	C5	C7	126.995	H6	C5	C11	125.837
C7	C5	C11	107.166	C7	C9	H10	130.739
C7	C9	N13	108.342	H8	C7	C9	125.837
C9	N13	C11	108.984	H10	C9	N13	120.919
H12	C11	N13	120.917

All results from a given calculation for C₅H₇N (1H-Pyrrole, 1-methyl-)

using model chemistry: B3LYP/CEP-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	C	-0.452
2	H	0.194
3	H	0.194
4	H	0.185
5	C	-0.232
6	H	0.308
7	C	-0.232
8	H	0.308
9	C	-0.493
10	H	0.278
11	C	-0.493
12	H	0.278
13	N	0.158

	x	y	z	Total
	-2.346	0.000	0.030	2.346
CHELPG
AIM
ESP

	x	y	z
x	10.566	0.004	-0.048
y	0.004	9.117	-0.000
z	-0.048	-0.000	4.659

<r²>	121.286
(<r²>)^1/2	11.013

All results from a given calculation for C5H7N (1H-Pyrrole, 1-methyl-)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₇N (1H-Pyrrole, 1-methyl-)