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	-207.175163
Energy at 298.15K	-207.181335
HF Energy	-206.795896
Nuclear repulsion energy	118.327233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3408	27.13
2	A'	3180	2963	20.81
3	A'	3106	2893	38.25
4	A'	3046	2838	78.47
5	A'	1821	1696	360.30
6	A'	1641	1529	11.28
7	A'	1560	1454	6.67
8	A'	1544	1438	4.45
9	A'	1507	1404	15.85
10	A'	1344	1252	130.22
11	A'	1191	1110	67.18
12	A'	1041	970	52.18
13	A'	628	585	15.79
14	A'	359	335	7.17
15	A"	3155	2940	37.55
16	A"	1603	1494	5.53
17	A"	1209	1126	2.71
18	A"	1126	1049	0.26
19	A"	686	639	205.44
20	A"	209	195	1.11
21	A"	108	100	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	-0.750	0.000
O2	1.430	-1.231	0.000
N3	0.000	0.583	0.000
C4	-1.368	1.115	0.000
H5	-0.611	-1.366	0.000
H6	0.778	1.227	0.000
H7	-2.065	0.275	0.000
H8	-1.561	1.721	0.889
H9	-1.561	1.721	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2298	1.3666	2.5008	1.0981	2.0349	2.5758	3.2172	3.2172
O2	1.2298		2.3104	3.6512	2.0455	2.5438	3.8056	4.2950	4.2950
N3	1.3666	2.3104		1.4673	2.0430	1.0096	2.0879	2.1259	2.1259
C4	2.5008	3.6512	1.4673		2.5939	2.1480	1.0920	1.0929	1.0929
H5	1.0981	2.0455	2.0430	2.5939		2.9418	2.1922	3.3495	3.3495
H6	2.0349	2.5438	1.0096	2.1480	2.9418		2.9979	2.5497	2.5497
H7	2.5758	3.8056	2.0879	1.0920	2.1922	2.9979		1.7706	1.7706
H8	3.2172	4.2950	2.1259	1.0929	3.3495	2.5497	1.7706		1.7784
H9	3.2172	4.2950	2.1259	1.0929	3.3495	2.5497	1.7706	1.7784

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

using model chemistry: CID/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	123.844	C1	N3	H6	117.035
O2	C1	N3	125.627	O2	C1	H5	122.863
N3	C1	H5	111.510	N3	C4	H7	108.444
N3	C4	H8	111.434	N3	C4	H9	111.434
C4	N3	H6	119.121	H7	C4	H8	108.264
H7	C4	H9	108.264	H8	C4	H9	108.899

	hartrees
Energy at 0K	-207.177633
Energy at 298.15K	-207.183924
HF Energy	-206.798313
Nuclear repulsion energy	120.765743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3437	35.03
2	A	3223	3002	1.41
3	A	3163	2947	39.51
4	A	3113	2900	32.39
5	A	3063	2854	108.26
6	A	1797	1674	214.15
7	A	1638	1526	39.49
8	A	1623	1512	7.89
9	A	1583	1475	112.29
10	A	1526	1422	35.29
11	A	1496	1394	8.08
12	A	1249	1164	108.69
13	A	1222	1138	50.58
14	A	1212	1129	2.34
15	A	1107	1031	4.70
16	A	970	904	16.88
17	A	812	757	0.49
18	A	561	523	119.36
19	A	337	314	78.75
20	A	320	298	15.34
21	A	112	105	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.443	-0.001
O2	1.378	-0.679	0.002
N3	-0.476	0.675	-0.013
C4	-1.422	-0.452	0.003
H5	1.456	1.368	0.012
H6	-0.820	1.619	0.053
H7	-2.421	-0.080	-0.222
H8	-1.135	-1.185	-0.752
H9	-1.439	-0.957	0.973

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2330	1.3632	2.4576	1.0970	2.0570	3.3370	2.6875	2.8675
O2	1.2330		2.2962	2.8093	2.0487	3.1803	3.8530	2.6722	2.9923
N3	1.3632	2.2962		1.4709	2.0534	1.0067	2.0967	2.1069	2.1352
C4	2.4576	2.8093	1.4709		3.4053	2.1568	1.0898	1.0910	1.0937
H5	1.0970	2.0487	2.0534	3.4053		2.2905	4.1458	3.7170	3.8352
H6	2.0570	3.1803	1.0067	2.1568	2.2905		2.3505	2.9340	2.8037
H7	3.3370	3.8530	2.0967	1.0898	4.1458	2.3505		1.7770	1.7782
H8	2.6875	2.6722	2.1069	1.0910	3.7170	2.9340	1.7770		1.7667
H9	2.8675	2.9923	2.1352	1.0937	3.8352	2.8037	1.7782	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.208	C1	N3	H6	119.689
O2	C1	N3	124.286	O2	C1	H5	123.000
N3	C1	H5	112.713	N3	C4	H7	109.024
N3	C4	H8	109.762	N3	C4	H9	111.887
C4	N3	H6	119.862	H7	C4	H8	109.140
H7	C4	H9	109.051	H8	C4	H9	107.933

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

using model chemistry: CID/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)