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	-208.610957
Energy at 298.15K	-208.616976
HF Energy	-207.967721
Nuclear repulsion energy	119.102917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3465	38.19
2	A'	3242	3030	15.28
3	A'	3127	2922	49.29
4	A'	3050	2850	85.90
5	A'	1837	1716	404.91
6	A'	1592	1487	11.87
7	A'	1520	1421	28.83
8	A'	1519	1419	0.15
9	A'	1441	1347	16.41
10	A'	1334	1246	98.10
11	A'	1203	1124	30.70
12	A'	1040	972	41.96
13	A'	617	577	13.80
14	A'	349	326	7.86
15	A"	3211	3000	27.88
16	A"	1545	1443	4.62
17	A"	1186	1108	0.97
18	A"	1057	988	0.43
19	A"	615	575	139.29
20	A"	200	187	1.79
21	A"	74	69	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	-0.758	0.000
O2	1.402	-1.241	0.000
N3	0.000	0.573	0.000
C4	-1.329	1.139	0.000
H5	-0.640	-1.370	0.000
H6	0.803	1.182	0.000
H7	-2.050	0.326	0.000
H8	-1.505	1.748	0.885
H9	-1.505	1.748	-0.885

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2251	1.3600	2.4856	1.1017	2.0108	2.5661	3.1992	3.1992
O2	1.2251		2.2932	3.6231	2.0464	2.4962	3.7908	4.2622	4.2622
N3	1.3600	2.2932		1.4448	2.0457	1.0080	2.0648	2.1040	2.1040
C4	2.4856	3.6231	1.4448		2.6015	2.1333	1.0867	1.0886	1.0886
H5	1.1017	2.0464	2.0457	2.6015		2.9318	2.2045	3.3538	3.3538
H6	2.0108	2.4962	1.0080	2.1333	2.9318		2.9791	2.5360	2.5360
H7	2.5661	3.7908	2.0648	1.0867	2.2045	2.9791		1.7617	1.7617
H8	3.1992	4.2622	2.1040	1.0886	3.3538	2.5360	1.7617		1.7709
H9	3.1992	4.2622	2.1040	1.0886	3.3538	2.5360	1.7617	1.7709

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

using model chemistry: MP2=FULL/6-31G**

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	124.767	C1	N3	H6	115.433
O2	C1	N3	124.935	O2	C1	H5	123.083
N3	C1	H5	111.982	N3	C4	H7	108.474
N3	C4	H8	111.529	N3	C4	H9	111.529
C4	N3	H6	119.800	H7	C4	H8	108.168
H7	C4	H9	108.168	H8	C4	H9	108.856

	hartrees
Energy at 0K	-208.613095
Energy at 298.15K	-208.619068
HF Energy	-207.969393
Nuclear repulsion energy	121.412638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3493	38.66
2	A	3272	3057	1.05
3	A	3218	3007	28.37
4	A	3135	2930	41.54
5	A	3065	2864	111.42
6	A	1823	1704	284.08
7	A	1602	1497	67.33
8	A	1565	1462	6.40
9	A	1555	1453	65.75
10	A	1489	1391	18.90
11	A	1459	1363	3.38
12	A	1258	1175	78.18
13	A	1191	1113	1.49
14	A	1186	1108	16.65
15	A	1037	969	0.44
16	A	999	933	19.41
17	A	778	727	0.62
18	A	534	499	47.43
19	A	310	290	13.41
20	A	251	235	89.86
21	A	31	29	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.858	0.443	0.005
O2	1.374	-0.671	-0.000
N3	-0.480	0.661	-0.022
C4	-1.409	-0.450	0.005
H5	1.440	1.376	0.019
H6	-0.819	1.604	0.061
H7	-2.406	-0.078	-0.208
H8	-1.125	-1.175	-0.751
H9	-1.409	-0.947	0.974

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2279	1.3560	2.4369	1.0995	2.0400	3.3119	2.6685	2.8300
O2	1.2279		2.2831	2.7918	2.0479	3.1600	3.8313	2.6569	2.9608
N3	1.3560	2.2831		1.4489	2.0494	1.0047	2.0712	2.0785	2.1073
C4	2.4369	2.7918	1.4489		3.3843	2.1375	1.0847	1.0857	1.0885
H5	1.0995	2.0479	2.0494	3.3843		2.2711	4.1179	3.6985	3.7979
H6	2.0400	3.1600	1.0047	2.1375	2.2711		2.3278	2.9112	2.7725
H7	3.3119	3.8313	2.0712	1.0847	4.1179	2.3278		1.7718	1.7737
H8	2.6685	2.6569	2.0785	1.0857	3.6985	2.9112	1.7718		1.7623
H9	2.8300	2.9608	2.1073	1.0885	3.7979	2.7725	1.7737	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.600	C1	N3	H6	118.820
O2	C1	N3	124.089	O2	C1	H5	123.174
N3	C1	H5	112.733	N3	C4	H7	108.813
N3	C4	H8	109.345	N3	C4	H9	111.507
C4	N3	H6	120.101	H7	C4	H8	109.438
H7	C4	H9	109.410	H8	C4	H9	108.305

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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