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	-209.080297
Energy at 298.15K	-209.086329
HF Energy	-208.838536
Nuclear repulsion energy	119.187194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3633	25.93
2	A'	3144	3144	18.37
3	A'	3050	3050	54.51
4	A'	2956	2956	96.68
5	A'	1803	1803	445.03
6	A'	1548	1548	16.08
7	A'	1496	1496	8.04
8	A'	1482	1482	5.26
9	A'	1408	1408	11.44
10	A'	1308	1308	108.66
11	A'	1174	1174	32.98
12	A'	1018	1018	44.82
13	A'	613	613	13.67
14	A'	343	343	7.97
15	A"	3108	3108	32.85
16	A"	1501	1501	6.07
17	A"	1161	1161	0.55
18	A"	1050	1050	0.80
19	A"	621	621	121.93
20	A"	202	202	0.89
21	A"	84	84	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.759	0.000
O2	1.403	-1.233	0.000
N3	0.000	0.572	0.000
C4	-1.336	1.133	0.000
H5	-0.633	-1.375	0.000
H6	0.798	1.189	0.000
H7	-2.057	0.314	0.000
H8	-1.516	1.743	0.889
H9	-1.516	1.743	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2135	1.3613	2.4916	1.1065	2.0143	2.5765	3.2081	3.2081
O2	1.2135		2.2865	3.6192	2.0404	2.4970	3.7897	4.2618	4.2618
N3	1.3613	2.2865		1.4487	2.0478	1.0091	2.0726	2.1111	2.1111
C4	2.4916	3.6192	1.4487		2.6049	2.1351	1.0905	1.0926	1.0926
H5	1.1065	2.0404	2.0478	2.6049		2.9370	2.2096	3.3602	3.3602
H6	2.0143	2.4970	1.0091	2.1351	2.9370		2.9860	2.5399	2.5399
H7	2.5765	3.7897	2.0726	1.0905	2.2096	2.9860		1.7669	1.7669
H8	3.2081	4.2618	2.1111	1.0926	3.3602	2.5399	1.7669		1.7773
H9	3.2081	4.2618	2.1111	1.0926	3.3602	2.5399	1.7669	1.7773

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

using model chemistry: B2PLYP=FULL/6-311G**

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	124.889	C1	N3	H6	115.576
O2	C1	N3	125.154	O2	C1	H5	123.096
N3	C1	H5	111.750	N3	C4	H7	108.598
N3	C4	H8	111.573	N3	C4	H9	111.573
C4	N3	H6	119.535	H7	C4	H8	108.065
H7	C4	H9	108.065	H8	C4	H9	108.842

	hartrees
Energy at 0K	-209.082291
Energy at 298.15K	-209.088337
HF Energy	-208.840410
Nuclear repulsion energy	121.389714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3667	26.27
2	A	3177	3177	1.40
3	A	3116	3116	34.24
4	A	3057	3057	45.71
5	A	2972	2972	126.58
6	A	1789	1789	308.84
7	A	1569	1569	91.25
8	A	1520	1520	7.34
9	A	1510	1510	40.58
10	A	1455	1455	20.56
11	A	1429	1429	4.03
12	A	1225	1225	86.45
13	A	1170	1170	16.61
14	A	1164	1164	1.05
15	A	1028	1028	0.13
16	A	968	968	18.82
17	A	773	773	0.71
18	A	535	535	42.19
19	A	302	302	13.37
20	A	258	258	78.36
21	A	74	74	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.435	0.004
O2	1.374	-0.672	-0.000
N3	-0.472	0.660	-0.021
C4	-1.422	-0.442	0.005
H5	1.455	1.367	0.019
H6	-0.802	1.607	0.059
H7	-2.417	-0.058	-0.214
H8	-1.147	-1.179	-0.748
H9	-1.432	-0.939	0.978

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2190	1.3561	2.4493	1.1028	2.0379	3.3256	2.6869	2.8486
O2	1.2190		2.2770	2.8055	2.0405	3.1515	3.8464	2.6779	2.9840
N3	1.3561	2.2770		1.4551	2.0533	1.0057	2.0816	2.0898	2.1159
C4	2.4493	2.8055	1.4551		3.3985	2.1416	1.0889	1.0895	1.0925
H5	1.1028	2.0405	2.0533	3.3985		2.2700	4.1321	3.7203	3.8176
H6	2.0379	3.1515	1.0057	2.1416	2.2700		2.3353	2.9215	2.7792
H7	3.3256	3.8464	2.0816	1.0889	4.1321	2.3353		1.7771	1.7795
H8	2.6869	2.6779	2.0898	1.0895	3.7203	2.9215	1.7771		1.7662
H9	2.8486	2.9840	2.1159	1.0925	3.8176	2.7792	1.7795	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.170	C1	N3	H6	118.520
O2	C1	N3	124.226	O2	C1	H5	122.935
N3	C1	H5	112.837	N3	C4	H7	108.970
N3	C4	H8	109.594	N3	C4	H9	111.517
C4	N3	H6	119.870	H7	C4	H8	109.329
H7	C4	H9	109.321	H8	C4	H9	108.082

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

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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