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	-207.232837
Energy at 298.15K	-207.238934
HF Energy	-206.793314
Nuclear repulsion energy	117.364210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3441	20.23
2	A'	3088	2993	20.81
3	A'	3015	2922	41.79
4	A'	2938	2848	86.39
5	A'	1730	1677	278.44
6	A'	1602	1552	11.18
7	A'	1516	1470	10.27
8	A'	1485	1439	2.07
9	A'	1462	1417	17.04
10	A'	1300	1260	105.52
11	A'	1150	1115	70.16
12	A'	1007	976	47.62
13	A'	605	586	13.73
14	A'	348	337	6.70
15	A"	3063	2969	38.49
16	A"	1565	1517	4.74
17	A"	1175	1139	2.18
18	A"	1078	1045	0.01
19	A"	657	637	188.36
20	A"	205	199	1.64
21	A"	108	104	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.297	-0.756	0.000
O2	1.441	-1.245	0.000
N3	0.000	0.589	0.000
C4	-1.376	1.126	0.000
H5	-0.625	-1.368	0.000
H6	0.786	1.234	0.000
H7	-2.075	0.278	0.000
H8	-1.570	1.735	0.895
H9	-1.570	1.735	-0.895

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2444	1.3776	2.5177	1.1065	2.0497	2.5868	3.2391	3.2391
O2	1.2444		2.3324	3.6816	2.0699	2.5644	3.8312	4.3299	4.3299
N3	1.3776	2.3324		1.4766	2.0548	1.0167	2.0978	2.1400	2.1400
C4	2.5177	3.6816	1.4766		2.6047	2.1639	1.0991	1.0999	1.0999
H5	1.1065	2.0699	2.0548	2.6047		2.9604	2.1932	3.3650	3.3650
H6	2.0497	2.5644	1.0167	2.1639	2.9604		3.0160	2.5695	2.5695
H7	2.5868	3.8312	2.0978	1.0991	2.1932	3.0160		1.7828	1.7828
H8	3.2391	4.3299	2.1400	1.0999	3.3650	2.5695	1.7828		1.7902
H9	3.2391	4.3299	2.1400	1.0999	3.3650	2.5695	1.7828	1.7902

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

using model chemistry: QCISD/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	123.757	C1	N3	H6	116.960
O2	C1	N3	125.562	O2	C1	H5	123.289
N3	C1	H5	111.149	N3	C4	H7	108.170
N3	C4	H8	111.482	N3	C4	H9	111.482
C4	N3	H6	119.284	H7	C4	H8	108.331
H7	C4	H9	108.331	H8	C4	H9	108.942

	hartrees
Energy at 0K	-207.235390
Energy at 298.15K	-207.241620
HF Energy	-206.795703
Nuclear repulsion energy	119.848479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3578	3468	25.29
2	A	3130	3034	1.93
3	A	3073	2979	39.73
4	A	3024	2931	36.95
5	A	2960	2869	112.00
6	A	1703	1651	149.62
7	A	1597	1548	24.72
8	A	1586	1538	6.56
9	A	1534	1487	102.03
10	A	1480	1435	38.95
11	A	1442	1398	12.36
12	A	1201	1164	114.28
13	A	1187	1150	34.81
14	A	1179	1142	2.27
15	A	1056	1023	2.58
16	A	937	909	14.08
17	A	786	762	0.04
18	A	536	519	102.84
19	A	317	308	81.81
20	A	313	303	14.57
21	A	129	125	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.871	0.449	0.001
O2	1.392	-0.683	0.001
N3	-0.483	0.679	-0.014
C4	-1.430	-0.458	0.003
H5	1.455	1.388	0.013
H6	-0.832	1.628	0.054
H7	-2.437	-0.086	-0.222
H8	-1.140	-1.195	-0.757
H9	-1.445	-0.967	0.979

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2465	1.3735	2.4730	1.1062	2.0722	3.3584	2.7051	2.8854
O2	1.2465		2.3180	2.8316	2.0721	3.2086	3.8823	2.6923	3.0149
N3	1.3735	2.3180		1.4791	2.0644	1.0142	2.1086	2.1194	2.1494
C4	2.4730	2.8316	1.4791		3.4252	2.1707	1.0966	1.0980	1.1007
H5	1.1062	2.0721	2.0644	3.4252		2.3004	4.1690	3.7413	3.8591
H6	2.0722	3.2086	1.0142	2.1707	2.3004		2.3650	2.9535	2.8226
H7	3.3584	3.8823	2.1086	1.0966	4.1690	2.3650		1.7882	1.7892
H8	2.7051	2.6923	2.1194	1.0980	3.7413	2.9535	1.7882		1.7772
H9	2.8854	3.0149	2.1494	1.1007	3.8591	2.8226	1.7892	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.164	C1	N3	H6	119.671
O2	C1	N3	124.370	O2	C1	H5	123.356
N3	C1	H5	112.274	N3	C4	H7	108.993
N3	C4	H8	109.770	N3	C4	H9	112.007
C4	N3	H6	119.897	H7	C4	H8	109.140
H7	C4	H9	109.027	H8	C4	H9	107.858

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

using model chemistry: QCISD/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)