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	-208.609865
Energy at 298.15K	-208.615823
HF Energy	-207.974499
Nuclear repulsion energy	118.802520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3466	42.58
2	A'	3234	3042	14.35
3	A'	3122	2937	53.57
4	A'	3067	2885	71.60
5	A'	1786	1680	526.53
6	A'	1579	1485	14.47
7	A'	1511	1421	16.52
8	A'	1506	1417	2.76
9	A'	1427	1342	18.00
10	A'	1331	1252	114.38
11	A'	1194	1123	33.25
12	A'	1034	972	40.87
13	A'	612	576	12.29
14	A'	347	326	7.58
15	A"	3206	3016	20.03
16	A"	1529	1439	5.98
17	A"	1177	1107	1.28
18	A"	1036	975	4.03
19	A"	588	553	134.76
20	A"	190	179	1.24
21	A"	62	59	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	-0.757	0.000
O2	1.409	-1.241	0.000
N3	0.000	0.575	0.000
C4	-1.337	1.138	0.000
H5	-0.633	-1.378	0.000
H6	0.802	1.190	0.000
H7	-2.055	0.320	0.000
H8	-1.510	1.745	0.888
H9	-1.510	1.745	-0.888

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2313	1.3611	2.4888	1.1007	2.0172	2.5682	3.2001	3.2001
O2	1.2313		2.2988	3.6329	2.0461	2.5061	3.7991	4.2689	4.2689
N3	1.3611	2.2988		1.4504	2.0529	1.0106	2.0707	2.1061	2.1061
C4	2.4888	3.6329	1.4504		2.6118	2.1396	1.0881	1.0895	1.0895
H5	1.1007	2.0461	2.0529	2.6118		2.9415	2.2144	3.3627	3.3627
H6	2.0172	2.5061	1.0106	2.1396	2.9415		2.9865	2.5376	2.5376
H7	2.5682	3.7991	2.0707	1.0881	2.2144	2.9865		1.7654	1.7654
H8	3.2001	4.2689	2.1061	1.0895	3.3627	2.5376	1.7654		1.7756
H9	3.2001	4.2689	2.1061	1.0895	3.3627	2.5376	1.7654	1.7756

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

using model chemistry: MP2/6-31+G**

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	124.526	C1	N3	H6	115.759
O2	C1	N3	124.866	O2	C1	H5	122.558
N3	C1	H5	112.576	N3	C4	H7	108.476
N3	C4	H8	111.235	N3	C4	H9	111.235
C4	N3	H6	119.715	H7	C4	H8	108.332
H7	C4	H9	108.332	H8	C4	H9	109.141

	hartrees
Energy at 0K	-208.612106
Energy at 298.15K	-208.617963
HF Energy	-207.976362
Nuclear repulsion energy	121.289709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3504	47.44
2	A	3255	3062	9.98
3	A	3223	3031	15.31
4	A	3133	2946	31.44
5	A	3079	2896	97.29
6	A	1770	1665	363.12
7	A	1579	1485	90.51
8	A	1547	1456	46.09
9	A	1525	1435	16.54
10	A	1494	1405	16.04
11	A	1438	1353	5.65
12	A	1262	1187	48.62
13	A	1190	1120	3.28
14	A	1179	1109	2.00
15	A	1022	962	0.60
16	A	991	932	16.95
17	A	770	724	5.17
18	A	476	448	24.85
19	A	273	257	11.14
20	A	201	189	105.19
21	A	57	54	6.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.441	0.006
O2	1.387	-0.670	-0.000
N3	-0.480	0.657	-0.026
C4	-1.425	-0.447	0.006
H5	1.445	1.373	0.021
H6	-0.811	1.602	0.074
H7	-2.394	-0.088	-0.331
H8	-1.076	-1.229	-0.662
H9	-1.521	-0.865	1.009

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2282	1.3594	2.4537	1.0994	2.0374	3.3160	2.6437	2.8968
O2	1.2282		2.2899	2.8211	2.0437	3.1615	3.8395	2.6105	3.0845
N3	1.3594	2.2899		1.4535	2.0538	1.0067	2.0767	2.0771	2.1142
C4	2.4537	2.8211	1.4535		3.3983	2.1401	1.0866	1.0865	1.0901
H5	1.0994	2.0437	2.0538	3.3983		2.2673	4.1224	3.6863	3.8445
H6	2.0374	3.1615	1.0067	2.1401	2.2673		2.3514	2.9371	2.7321
H7	3.3160	3.8395	2.0767	1.0866	4.1224	2.3514		1.7741	1.7776
H8	2.6437	2.6105	2.0771	1.0865	3.6863	2.9371	1.7741		1.7667
H9	2.8968	3.0845	2.1142	1.0901	3.8445	2.7321	1.7776	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.416	C1	N3	H6	118.106
O2	C1	N3	124.407	O2	C1	H5	122.715
N3	C1	H5	112.870	N3	C4	H7	108.828
N3	C4	H8	108.869	N3	C4	H9	111.647
C4	N3	H6	119.793	H7	C4	H8	109.454
H7	C4	H9	109.502	H8	C4	H9	108.515

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

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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