CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	H out	¹A^'
1	2	yes	H in	¹A^'

State

Conformation

minimum conformation

conformer description

state description

H out

¹A^'

yes

H in

¹A^'

Conformer 1 (H out)

Jump to S1C2

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-358.455906
Energy at 298.15K	-358.460878
Nuclear repulsion energy	231.733882

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3579	72.12
2	A'	3683	3537	61.00
3	A'	3596	3453	57.48
4	A'	1841	1768	52.93
5	A'	1822	1750	489.49
6	A'	1621	1557	128.39
7	A'	1434	1377	12.71
8	A'	1331	1278	53.97
9	A'	1204	1156	292.61
10	A'	1105	1061	2.17
11	A'	778	747	8.47
12	A'	610	586	72.38
13	A'	527	506	0.39
14	A'	414	398	4.33
15	A'	270	259	14.82
16	A"	818	785	4.70
17	A"	690	663	147.34
18	A"	640	615	12.91
19	A"	433	416	13.28
20	A"	302	290	248.08
21	A"	68	65	1.32

Unscaled Zero Point Vibrational Energy (zpe) 13457.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12923.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*

A	B	C
0.19459	0.12053	0.07443

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.754
C2	-0.056	-0.790
O3	-1.099	-1.416
O4	1.037	1.385
O5	-1.220	1.300
N6	1.195	-1.312
H7	1.313	-2.314
H8	1.998	-0.699
H9	-1.090	2.267

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5447	2.4318	1.2141	1.3366	2.3866	3.3371	2.4707	1.8654
C2	1.5447		1.2165	2.4339	2.3921	1.3556	2.0486	2.0561	3.2277
O3	2.4318	1.2165		3.5221	2.7178	2.2968	2.5740	3.1792	3.6830
O4	1.2141	2.4339	3.5221		2.2589	2.7013	3.7093	2.2948	2.3033
O5	1.3366	2.3921	2.7178	2.2589		3.5573	4.4132	3.7886	0.9765
N6	2.3866	1.3556	2.2968	2.7013	3.5573		1.0092	1.0101	4.2468
H7	3.3371	2.0486	2.5740	3.7093	4.4132	1.0092		1.7546	5.1737
H8	2.4707	2.0561	3.1792	2.2948	3.7886	1.0101	1.7546		4.2825
H9	1.8654	3.2277	3.6830	2.3033	0.9765	4.2468	5.1737	4.2825

picture of Oxamic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.010	C1	C2	N6	110.578
C1	O5	H9	106.460	C2	C1	O4	123.381
C2	C1	O5	112.039	C2	N6	H7	119.335
C2	N6	H8	120.006	O3	C2	N6	126.412
O4	C1	O5	124.581	H7	N6	H8	120.660

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	0.530	-0.915	0.548
2	C	0.550	0.429	0.617
3	O	-0.476	0.402	-0.480
4	O	-0.471	-0.566	-0.491
5	O	-0.530	0.446	-0.556
6	N	-0.740	-0.486	-0.925
7	H	0.353	-0.504	0.434
8	H	0.367	0.575	0.409
9	H	0.419	0.620	0.446

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.177	0.676	0.000	2.279
CHELPG	0.174	2.273	0.001	2.280
AIM
ESP	2.191	0.662	0.000	2.288

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.029	-7.746	-0.000
y	-7.746	-38.315	0.001
z	-0.000	0.001	-32.968

Traceless
	x	y	z
x	11.613	-7.746	-0.000
y	-7.746	-9.817	0.001
z	-0.000	0.001	-1.796

Polar
3z²-r²	-3.592
x²-y²	14.287
xy	-7.746
xz	-0.000
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.033	-0.291	-0.000
y	-0.291	6.478	-0.000
z	-0.000	-0.000	2.455

<r²> (average value of r²) Å²

<r²>	142.012
(<r²>)^1/2	11.917

Conformer 2 (H in)

Jump to S1C1 An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.

	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

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

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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