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	-208.628034
Energy at 298.15K
HF Energy	-207.976681
Nuclear repulsion energy	118.888143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3509	31.65
2	A'	3168	3031	17.80
3	A'	3061	2928	56.73
4	A'	2993	2863	85.46
5	A'	1883	1802	496.16
6	A'	1552	1484	29.30
7	A'	1513	1447	16.75
8	A'	1479	1415	6.46
9	A'	1417	1355	8.24
10	A'	1324	1266	137.14
11	A'	1195	1144	23.73
12	A'	1027	982	45.00
13	A'	623	596	13.48
14	A'	347	332	7.83
15	A"	3129	2994	33.93
16	A"	1486	1422	4.55
17	A"	1161	1111	1.05
18	A"	1067	1021	0.10
19	A"	586	561	118.85
20	A"	194	186	1.20
21	A"	15i	14i	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	-0.759	0.000
O2	1.407	-1.230	0.000
N3	0.000	0.575	0.000
C4	-1.339	1.128	0.000
H5	-0.637	-1.384	0.000
H6	0.799	1.200	0.000
H7	-2.065	0.297	0.000
H8	-1.529	1.745	0.897
H9	-1.529	1.745	-0.897

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2121	1.3655	2.4931	1.1184	2.0248	2.5811	3.2224	3.2224
O2	1.2121		2.2885	3.6194	2.0503	2.5050	3.7930	4.2747	4.2747
N3	1.3655	2.2885		1.4488	2.0605	1.0149	2.0836	2.1239	2.1239
C4	2.4931	3.6194	1.4488		2.6083	2.1399	1.1030	1.1054	1.1054
H5	1.1184	2.0503	2.0605	2.6083		2.9573	2.2058	3.3751	3.3751
H6	2.0248	2.5050	1.0149	2.1399	2.9573		3.0034	2.5540	2.5540
H7	2.5811	3.7930	2.0836	1.1030	2.2058	3.0034		1.7854	1.7854
H8	3.2224	4.2747	2.1239	1.1054	3.3751	2.5540	1.7854		1.7947
H9	3.2224	4.2747	2.1239	1.1054	3.3751	2.5540	1.7854	1.7947

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

using model chemistry: CCD/cc-pVDZ

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	124.685	C1	N3	H6	115.773
O2	C1	N3	125.102	O2	C1	H5	123.177
N3	C1	H5	111.720	N3	C4	H7	108.722
N3	C4	H8	111.813	N3	C4	H9	111.813
C4	N3	H6	119.542	H7	C4	H8	107.899
H7	C4	H9	107.899	H8	C4	H9	108.546

	hartrees
Energy at 0K	-208.629952
Energy at 298.15K	-208.635837
HF Energy	-207.978444
Nuclear repulsion energy	121.035081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3541	35.40
2	A	3206	3067	1.34
3	A	3137	3001	34.64
4	A	3068	2935	46.51
5	A	3007	2877	119.45
6	A	1869	1788	362.90
7	A	1587	1518	128.13
8	A	1507	1441	30.23
9	A	1505	1439	5.65
10	A	1454	1391	17.62
11	A	1443	1381	0.99
12	A	1251	1197	89.84
13	A	1171	1120	13.17
14	A	1165	1114	1.27
15	A	1049	1004	0.56
16	A	993	950	25.01
17	A	777	744	1.42
18	A	510	488	31.47
19	A	308	295	12.78
20	A	206	197	82.08
21	A	27	25	5.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.434	0.004
O2	1.371	-0.675	0.000
N3	-0.472	0.663	-0.023
C4	-1.421	-0.442	0.006
H5	1.469	1.373	0.023
H6	-0.802	1.615	0.065
H7	-2.430	-0.052	-0.208
H8	-1.150	-1.185	-0.762
H9	-1.429	-0.950	0.988

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2173	1.3599	2.4509	1.1148	2.0468	3.3402	2.6981	2.8564
O2	1.2173		2.2778	2.8023	2.0498	3.1578	3.8573	2.6828	2.9821
N3	1.3599	2.2778		1.4567	2.0670	1.0115	2.0926	2.1030	2.1304
C4	2.4509	2.8023	1.4567		3.4123	2.1486	1.1020	1.1028	1.1058
H5	1.1148	2.0498	2.0670	3.4123		2.2842	4.1572	3.7439	3.8369
H6	2.0468	3.1578	1.0115	2.1486	2.2842		2.3461	2.9408	2.7968
H7	3.3402	3.8573	2.0926	1.1020	4.1572	2.3461		1.7969	1.7992
H8	2.6981	2.6828	2.1030	1.1028	3.7439	2.9408	1.7969		1.7874
H9	2.8564	2.9821	2.1304	1.1058	3.8369	2.7968	1.7992	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.918	C1	N3	H6	118.601
O2	C1	N3	124.120	O2	C1	H5	122.972
N3	C1	H5	112.907	N3	C4	H7	108.946
N3	C4	H8	109.723	N3	C4	H9	111.749
C4	N3	H6	119.956	H7	C4	H8	109.177
H7	C4	H9	109.159	H8	C4	H9	108.050

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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