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	-205.487501
Energy at 298.15K
HF Energy	-205.262825
Nuclear repulsion energy	115.666833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3372	15.72
2	A'	3535	3082	1.87
3	A'	3337	2910	17.57
4	A'	3300	2878	31.61
5	A'	1879	1638	152.66
6	A'	1737	1514	6.59
7	A'	1638	1428	24.11
8	A'	1590	1386	1.45
9	A'	1492	1301	0.38
10	A'	1337	1166	99.94
11	A'	1265	1103	17.34
12	A'	1076	938	40.83
13	A'	603	526	4.81
14	A'	335	292	3.30
15	A"	3490	3043	7.34
16	A"	1701	1483	2.77
17	A"	1242	1083	4.26
18	A"	994	867	0.93
19	A"	409	356	89.28
20	A"	170	148	3.24
21	A"	239i	209i	44.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.795	0.000
O2	1.440	-1.287	0.000
N3	0.000	0.600	0.000
C4	-1.360	1.174	0.000
H5	-0.676	-1.381	0.000
H6	0.804	1.257	0.000
H7	-2.091	0.343	0.000
H8	-1.547	1.800	0.898
H9	-1.547	1.800	-0.898

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2577	1.4232	2.5639	1.1233	2.1165	2.6320	3.2995	3.2995
O2	1.2577		2.3737	3.7277	2.1178	2.6217	3.8888	4.3882	4.3882
N3	1.4232	2.3737		1.4762	2.0929	1.0379	2.1065	2.1539	2.1539
C4	2.5639	3.7277	1.4762		2.6445	2.1658	1.1063	1.1110	1.1110
H5	1.1233	2.1178	2.0929	2.6445		3.0239	2.2301	3.4180	3.4180
H6	2.1165	2.6217	1.0379	2.1658	3.0239		3.0355	2.5746	2.5746
H7	2.6320	3.8888	2.1065	1.1063	2.2301	3.0355		1.7962	1.7962
H8	3.2995	4.3882	2.1539	1.1110	3.4180	2.5746	1.7962		1.7969
H9	3.2995	4.3882	2.1539	1.1110	3.4180	2.5746	1.7962	1.7969

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

using model chemistry: MP2/STO-3G

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	124.317	C1	N3	H6	117.773
O2	C1	N3	124.487	O2	C1	H5	125.523
N3	C1	H5	109.990	N3	C4	H7	108.465
N3	C4	H8	111.947	N3	C4	H9	111.947
C4	N3	H6	117.909	H7	C4	H8	108.209
H7	C4	H9	108.209	H8	C4	H9	107.937

	hartrees
Energy at 0K	-205.492061
Energy at 298.15K	-205.497989
HF Energy	-205.264634
Nuclear repulsion energy	117.554860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3257	1.94
2	A	3554	3099	0.33
3	A	3512	3062	5.76
4	A	3347	2918	8.51
5	A	3310	2886	34.07
6	A	1820	1587	64.29
7	A	1723	1502	0.75
8	A	1706	1487	8.22
9	A	1615	1408	21.59
10	A	1604	1399	9.55
11	A	1493	1302	7.16
12	A	1273	1110	58.80
13	A	1228	1071	21.85
14	A	1209	1055	3.38
15	A	1031	899	12.58
16	A	950	828	2.12
17	A	810	706	64.62
18	A	592	516	89.03
19	A	309	269	8.32
20	A	243	212	7.38
21	A	123	107	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	0.456	0.048
O2	1.422	-0.678	-0.016
N3	-0.540	0.715	-0.187
C4	-1.423	-0.481	0.044
H5	1.437	1.422	0.197
H6	-0.850	1.511	0.427
H7	-2.452	-0.239	-0.281
H8	-1.041	-1.320	-0.566
H9	-1.453	-0.809	1.105

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2569	1.4658	2.4892	1.1231	2.0642	3.4232	2.6898	2.8596
O2	1.2569		2.4125	2.8528	2.1104	3.1859	3.9086	2.6049	3.0888
N3	1.4658	2.4125		1.5037	2.1342	1.0519	2.1389	2.1294	2.1963
C4	2.4892	2.8528	1.5037		3.4379	2.1077	1.1061	1.1055	1.1111
H5	1.1231	2.1104	2.1342	3.4379		2.2994	4.2557	3.7735	3.7619
H6	2.0642	3.1859	1.0519	2.1077	2.2994		2.4764	3.0063	2.4918
H7	3.4232	3.9086	2.1389	1.1061	4.2557	2.4764		1.8002	1.8008
H8	2.6898	2.6049	2.1294	1.1055	3.7735	3.0063	1.8002		1.7951
H9	2.8596	3.0888	2.1963	1.1111	3.7619	2.4918	1.8008	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	113.909	C1	N3	H6	109.032
O2	C1	N3	124.587	O2	C1	H5	124.836
N3	C1	H5	110.353	N3	C4	H7	109.136
N3	C4	H8	108.432	N3	C4	H9	113.426
C4	N3	H6	109.864	H7	C4	H8	108.974
H7	C4	H9	108.627	H8	C4	H9	108.164

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

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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