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	-209.098393
Energy at 298.15K	-209.104397
HF Energy	-208.857598
Nuclear repulsion energy	119.273293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3458	30.09
2	A'	3151	3007	16.63
3	A'	3059	2918	52.89
4	A'	2976	2840	85.35
5	A'	1778	1696	486.80
6	A'	1553	1482	15.01
7	A'	1496	1428	6.70
8	A'	1489	1421	5.67
9	A'	1415	1350	11.43
10	A'	1311	1251	116.53
11	A'	1172	1118	37.71
12	A'	1019	973	43.27
13	A'	613	585	13.43
14	A'	346	330	8.02
15	A"	3118	2975	27.22
16	A"	1502	1433	5.91
17	A"	1165	1112	0.69
18	A"	1039	992	1.60
19	A"	603	575	126.70
20	A"	196	187	0.82
21	A"	77	74	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.756	0.000
O2	1.404	-1.231	0.000
N3	0.000	0.571	0.000
C4	-1.337	1.130	0.000
H5	-0.627	-1.378	0.000
H6	0.796	1.191	0.000
H7	-2.056	0.313	0.000
H8	-1.514	1.738	0.887
H9	-1.514	1.738	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2162	1.3572	2.4867	1.1030	2.0134	2.5727	3.2004	3.2004
O2	1.2162		2.2843	3.6171	2.0357	2.4973	3.7886	4.2564	4.2564
N3	1.3572	2.2843		1.4487	2.0476	1.0088	2.0720	2.1077	2.1077
C4	2.4867	3.6171	1.4487		2.6068	2.1332	1.0884	1.0903	1.0903
H5	1.1030	2.0357	2.0476	2.6068		2.9369	2.2144	3.3596	3.3596
H6	2.0134	2.4973	1.0088	2.1332	2.9369		2.9837	2.5343	2.5343
H7	2.5727	3.7886	2.0720	1.0884	2.2144	2.9837		1.7638	1.7638
H8	3.2004	4.2564	2.1077	1.0903	3.3596	2.5343	1.7638		1.7747
H9	3.2004	4.2564	2.1077	1.0903	3.3596	2.5343	1.7638	1.7747

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

using model chemistry: B2PLYP=FULL/TZVP

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	124.774	C1	N3	H6	115.848
O2	C1	N3	125.068	O2	C1	H5	122.676
N3	C1	H5	112.256	N3	C4	H7	108.676
N3	C4	H8	111.441	N3	C4	H9	111.441
C4	N3	H6	119.377	H7	C4	H8	108.110
H7	C4	H9	108.110	H8	C4	H9	108.950

	hartrees
Energy at 0K	-209.100240
Energy at 298.15K	-209.106139
HF Energy	-208.859292
Nuclear repulsion energy	121.465569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3490	30.17
2	A	3180	3034	2.46
3	A	3132	2988	25.84
4	A	3064	2923	41.63
5	A	2988	2851	110.93
6	A	1768	1687	331.08
7	A	1567	1496	94.98
8	A	1522	1452	14.92
9	A	1507	1438	36.75
10	A	1466	1399	20.23
11	A	1438	1372	6.70
12	A	1231	1175	77.64
13	A	1178	1124	2.61
14	A	1166	1112	13.01
15	A	1020	973	0.20
16	A	962	918	17.29
17	A	774	739	2.09
18	A	521	497	41.21
19	A	294	281	12.65
20	A	252	240	83.43
21	A	12	12	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.436	0.004
O2	1.378	-0.671	-0.000
N3	-0.472	0.657	-0.021
C4	-1.424	-0.442	0.005
H5	1.453	1.364	0.018
H6	-0.800	1.604	0.059
H7	-2.417	-0.052	-0.206
H8	-1.158	-1.175	-0.752
H9	-1.431	-0.940	0.975

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2203	1.3538	2.4503	1.0999	2.0330	3.3228	2.6930	2.8456
O2	1.2203		2.2769	2.8114	2.0366	3.1493	3.8499	2.6920	2.9851
N3	1.3538	2.2769		1.4542	2.0511	1.0053	2.0780	2.0881	2.1122
C4	2.4503	2.8114	1.4542		3.3971	2.1396	1.0867	1.0874	1.0902
H5	1.0999	2.0366	2.0511	3.3971		2.2656	4.1266	3.7225	3.8130
H6	2.0330	3.1493	1.0053	2.1396	2.2656		2.3296	2.9172	2.7761
H7	3.3228	3.8499	2.0780	1.0867	4.1266	2.3296		1.7733	1.7762
H8	2.6930	2.6920	2.0881	1.0874	3.7225	2.9172	1.7733		1.7641
H9	2.8456	2.9851	2.1122	1.0902	3.8130	2.7761	1.7762	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.489	C1	N3	H6	118.274
O2	C1	N3	124.309	O2	C1	H5	122.664
N3	C1	H5	113.023	N3	C4	H7	108.877
N3	C4	H8	109.647	N3	C4	H9	111.422
C4	N3	H6	119.786	H7	C4	H8	109.302
H7	C4	H9	109.351	H8	C4	H9	108.216

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

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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