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	H out	¹A^'
1	2	yes	H in	¹A^'

	hartrees
Energy at 0K	-357.472818
Energy at 298.15K	-357.477951
Nuclear repulsion energy	234.693422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3991	3708	87.55
2	A'	3927	3648	79.90
3	A'	3791	3522	77.27
4	A'	1973	1833	0.75
5	A'	1944	1807	773.75
6	A'	1743	1619	126.15
7	A'	1536	1427	15.72
8	A'	1408	1308	64.36
9	A'	1297	1205	374.82
10	A'	1175	1092	4.43
11	A'	838	778	11.65
12	A'	652	605	89.52
13	A'	565	525	0.18
14	A'	442	410	3.52
15	A'	288	267	14.63
16	A"	901	837	6.50
17	A"	711	661	185.71
18	A"	648	602	18.67
19	A"	463	430	2.20
20	A"	274	255	297.27
21	A"	49	46	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.056	-0.783
O3	-1.088	-1.385
O4	1.024	1.361
O5	-1.196	1.297
N6	1.178	-1.315
H7	1.276	-2.306
H8	1.984	-0.732
H9	-1.092	2.245

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5359	2.3976	1.1921	1.3147	2.3788	3.3134	2.4774	1.8501
C2	1.5359		1.1945	2.4015	2.3723	1.3435	2.0233	2.0408	3.2007
O3	2.3976	1.1945		3.4647	2.6843	2.2666	2.5371	3.1406	3.6301
O4	1.1921	2.4015	3.4647		2.2215	2.6810	3.6762	2.3028	2.2934
O5	1.3147	2.3723	2.6843	2.2215		3.5298	4.3699	3.7724	0.9537
N6	2.3788	1.3435	2.2666	2.6810	3.5298		0.9959	0.9952	4.2222
H7	3.3134	2.0233	2.5371	3.6762	4.3699	0.9959		1.7262	5.1305
H8	2.4774	2.0408	3.1406	2.3028	3.7724	0.9952	1.7262		4.2807
H9	1.8501	3.2007	3.6301	2.2934	0.9537	4.2222	5.1305	4.2807

All results from a given calculation for C₂H₃NO₃ (Oxamic acid)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

	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	C2	O3	122.339	C1	C2	N6	111.231
C1	O5	H9	108.234	C2	C1	O4	122.856
C2	C1	O5	112.423	C2	N6	H7	118.990
C2	N6	H8	120.798	O3	C2	N6	126.430
O4	C1	O5	124.721	H7	N6	H8	120.212

	hartrees
Energy at 0K	-357.477232
Energy at 298.15K	-357.482649
Nuclear repulsion energy	235.942560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3639	204.92
2	A'	3915	3638	13.55
3	A'	3781	3513	86.86
4	A'	2006	1864	232.01
5	A'	1925	1788	499.73
6	A'	1743	1620	82.56
7	A'	1558	1448	187.20
8	A'	1430	1329	480.11
9	A'	1290	1199	11.95
10	A'	1179	1096	1.38
11	A'	865	804	10.89
12	A'	669	621	19.97
13	A'	580	539	3.01
14	A'	438	407	7.07
15	A'	297	276	38.69
16	A"	888	825	0.05
17	A"	731	679	154.36
18	A"	684	635	11.32
19	A"	493	458	92.50
20	A"	355	330	238.56
21	A"	107	100	2.90

Atom	x (Å)	y (Å)
C1	0.003	-0.792
C2	0.000	0.746
O3	-1.051	1.335
O4	1.003	-1.430
O5	-1.211	-1.290
N6	1.220	1.280
H7	1.327	2.271
H8	2.021	0.688
H9	-1.835	-0.564

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5379	2.3737	1.1862	1.3129	2.4026	3.3363	2.5022	1.8528
C2	1.5379		1.2049	2.3962	2.3692	1.3318	2.0212	2.0222	2.2551
O3	2.3737	1.2049		3.4445	2.6295	2.2721	2.5560	3.1401	2.0543
O4	1.1862	2.3962	3.4445		2.2190	2.7186	3.7147	2.3496	2.9678
O5	1.3129	2.3692	2.6295	2.2190		3.5379	4.3728	3.7896	0.9572
N6	2.4026	1.3318	2.2721	2.7186	3.5379		0.9964	0.9965	3.5689
H7	3.3363	2.0212	2.5560	3.7147	4.3728	0.9964		1.7286	4.2470
H8	2.5022	2.0222	3.1401	2.3496	3.7896	0.9965	1.7286		4.0548
H9	1.8528	2.2551	2.0543	2.9678	0.9572	3.5689	4.2470	4.0548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.367	C1	C2	N6	113.508
C1	O5	H9	108.387	C2	C1	O4	122.671
C2	C1	O5	112.177	C2	N6	H7	119.797
C2	N6	H8	119.893	O3	C2	N6	127.126
O4	C1	O5	125.152	H7	N6	H8	120.310

All results from a given calculation for C2H3NO3 (Oxamic acid)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

All results from a given calculation for C₂H₃NO₃ (Oxamic acid)