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

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

	hartrees
Energy at 0K	-207.246322
Energy at 298.15K	-207.252390
HF Energy	-206.791467
Nuclear repulsion energy	116.898722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3529	3423
2	A'	3095	3002
3	A'	3017	2925
4	A'	2893	2806
5	A'	1684	1633
6	A'	1598	1550
7	A'	1510	1464
8	A'	1458	1414
9	A'	1439	1395
10	A'	1284	1245
11	A'	1137	1103
12	A'	997	966
13	A'	593	575
14	A'	342	332
15	A"	3070	2977
16	A"	1564	1517
17	A"	1171	1135
18	A"	1060	1028
19	A"	655	635
20	A"	208	201
21	A"	104	101

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	-0.758	0.000
O2	1.446	-1.256	0.000
N3	0.000	0.593	0.000
C4	-1.378	1.134	0.000
H5	-0.638	-1.362	0.000
H6	0.788	1.238	0.000
H7	-2.075	0.284	0.000
H8	-1.571	1.742	0.896
H9	-1.571	1.742	-0.896

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2548	1.3828	2.5246	1.1104	2.0561	2.5879	3.2454	3.2454
O2	1.2548		2.3471	3.6990	2.0868	2.5786	3.8427	4.3466	4.3466
N3	1.3828	2.3471		1.4799	2.0560	1.0185	2.0976	2.1427	2.1427
C4	2.5246	3.6990	1.4799		2.6026	2.1685	1.0992	1.0999	1.0999
H5	1.1104	2.0868	2.0560	2.6026		2.9649	2.1845	3.3624	3.3624
H6	2.0561	2.5786	1.0185	2.1685	2.9649		3.0178	2.5738	2.5738
H7	2.5879	3.8427	2.0976	1.0992	2.1845	3.0178		1.7838	1.7838
H8	3.2454	4.3466	2.1427	1.0999	3.3624	2.5738	1.7838		1.7911
H9	3.2454	4.3466	2.1427	1.0999	3.3624	2.5738	1.7838	1.7911

All results from a given calculation for HCONHCH₃ (N-methylformamide)

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	123.712	C1	N3	H6	116.993
O2	C1	N3	125.640	O2	C1	H5	123.724
N3	C1	H5	110.636	N3	C4	H7	107.934
N3	C4	H8	111.467	N3	C4	H9	111.467
C4	N3	H6	119.295	H7	C4	H8	108.423
H7	C4	H9	108.423	H8	C4	H9	109.027

	hartrees
Energy at 0K	-207.248948
Energy at 298.15K	-207.255175
HF Energy	-206.793795
Nuclear repulsion energy	119.435588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3556	3448
2	A	3129	3034
3	A	3081	2988
4	A	3026	2934
5	A	2924	2835
6	A	1652	1602
7	A	1594	1546
8	A	1587	1539
9	A	1522	1476
10	A	1472	1427
11	A	1412	1370
12	A	1184	1148
13	A	1175	1139
14	A	1173	1138
15	A	1034	1002
16	A	927	899
17	A	774	750
18	A	536	520
19	A	312	303
20	A	309	300
21	A	143	139

Atom	x (Å)	y (Å)	z (Å)
C1	-0.868	0.455	0.000
O2	-1.412	-0.681	0.000
N3	0.495	0.678	-0.000
C4	1.442	-0.465	0.000
H5	-1.439	1.405	0.000
H6	0.850	1.630	0.001
H7	0.816	-1.365	-0.004
H8	2.079	-0.455	-0.896
H9	2.075	-0.459	0.899

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2590	1.3816	2.4865	1.1078	2.0812	2.4792	3.2117	3.2099
O2	1.2590		2.3416	2.8619	2.0852	3.2331	2.3301	3.6108	3.6073
N3	1.3816	2.3416		1.4841	2.0660	1.0157	2.0679	2.1431	2.1437
C4	2.4865	2.8619	1.4841		3.4341	2.1769	1.0966	1.0992	1.0992
H5	1.1078	2.0852	2.0660	3.4341		2.2995	3.5709	4.0782	4.0773
H6	2.0812	3.2331	1.0157	2.1769	2.2995		2.9950	2.5807	2.5829
H7	2.4792	2.3301	2.0679	1.0966	3.5709	2.9950		1.7944	1.7948
H8	3.2117	3.6108	2.1431	1.0992	4.0782	2.5807	1.7944		1.7947
H9	3.2099	3.6073	2.1437	1.0992	4.0773	2.5829	1.7948	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.339	C1	N3	H6	119.711
O2	C1	N3	124.878	O2	C1	H5	123.415
N3	C1	H5	111.707	N3	C4	H7	105.528
N3	C4	H8	111.240	N3	C4	H9	111.298
C4	N3	H6	119.950	H7	C4	H8	109.606
H7	C4	H9	109.648	H8	C4	H9	109.444

All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)