CCCBDB calculation results Page

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

Conformer 1 (H out)

Jump to S1C2

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-356.642380
Energy at 298.15K	-356.647436
Nuclear repulsion energy	233.061737

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3566	91.46
2	A'	3574	3508	61.36
3	A'	3485	3420	59.04
4	A'	1843	1808	150.40
5	A'	1816	1782	314.68
6	A'	1543	1514	140.70
7	A'	1425	1398	62.61
8	A'	1310	1285	38.77
9	A'	1177	1155	205.95
10	A'	1074	1054	9.67
11	A'	775	761	13.35
12	A'	589	578	70.48
13	A'	522	512	0.42
14	A'	405	398	6.81
15	A'	262	257	16.20
16	A"	805	790	6.71
17	A"	705	692	136.03
18	A"	663	650	19.23
19	A"	450	441	92.14
20	A"	360	354	153.28
21	A"	88	86	3.40

Unscaled Zero Point Vibrational Energy (zpe) 13252.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13004.2 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 LSDA/6-31G*

A	B	C
0.19469	0.12374	0.07565

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.739
C2	-0.066	-0.785
O3	-1.110	-1.413
O4	1.047	1.360
O5	-1.205	1.289
N6	1.186	-1.281
H7	1.334	-2.288
H8	1.964	-0.619
H9	-1.052	2.265

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5255	2.4208	1.2172	1.3253	2.3424	3.3081	2.3880	1.8535
C2	1.5255		1.2181	2.4167	2.3672	1.3464	2.0542	2.0372	3.2055
O3	2.4208	1.2181		3.5126	2.7037	2.2998	2.5968	3.1755	3.6776
O4	1.2172	2.4167	3.5126		2.2533	2.6448	3.6595	2.1813	2.2855
O5	1.3253	2.3672	2.7037	2.2533		3.5111	4.3877	3.7001	0.9871
N6	2.3424	1.3464	2.2998	2.6448	3.5111		1.0179	1.0223	4.1931
H7	3.3081	2.0542	2.5968	3.6595	4.3877	1.0179		1.7844	5.1405
H8	2.3880	2.0372	3.1755	2.1813	3.7001	1.0223	1.7844		4.1731
H9	1.8535	3.2055	3.6776	2.2855	0.9871	4.1931	5.1405	4.1731

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	123.462	C1	C2	N6	109.135
C1	O5	H9	105.618	C2	C1	O4	123.163
C2	C1	O5	112.080	C2	N6	H7	120.002
C2	N6	H8	118.001	O3	C2	N6	127.403
O4	C1	O5	124.756	H7	N6	H8	121.997

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.421
2	C	0.469
3	O	-0.420
4	O	-0.417
5	O	-0.485
6	N	-0.738
7	H	0.366
8	H	0.376
9	H	0.427

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

	x	y	z	Total
	2.156	0.799	0.000	2.299
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.196	-9.995	0.000
y	-9.995	-27.338	0.000
z	0.000	0.000	-33.151

Traceless
	x	y	z
x	-3.951	-9.995	0.000
y	-9.995	6.335	0.000
z	0.000	0.000	-2.384

Polar
3z²-r²	-4.767
x²-y²	-6.858
xy	-9.995
xz	0.000
yz	0.000

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

	x	y	z
x	6.730	-0.285	0.000
y	-0.285	6.162	0.000
z	0.000	0.000	2.484

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (H in)

Jump to S1C1

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-356.653105
Energy at 298.15K	-356.658473
Nuclear repulsion energy	235.239270

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3554	101.66
2	A'	3468	3404	73.62
3	A'	3162	3103	211.09
4	A'	1875	1840	243.93
5	A'	1818	1784	173.42
6	A'	1554	1525	38.06
7	A'	1463	1435	490.73
8	A'	1355	1329	128.16
9	A'	1236	1213	3.65
10	A'	1078	1058	12.28
11	A'	814	798	8.44
12	A'	623	611	7.50
13	A'	543	533	0.96
14	A'	406	398	15.89
15	A'	276	271	45.46
16	A"	875	859	94.76
17	A"	778	764	3.77
18	A"	695	682	0.74
19	A"	499	490	225.46
20	A"	392	384	47.78
21	A"	144	141	4.68

Unscaled Zero Point Vibrational Energy (zpe) 13337.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13088.1 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 LSDA/6-31G*

A	B	C
0.18807	0.13208	0.07759

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.015	-0.789
C2	0.000	0.736
O3	-1.091	1.310
O4	1.034	-1.444
O5	-1.224	-1.239
N6	1.221	1.261
H7	1.373	2.268
H8	1.999	0.594
H9	-1.762	-0.381

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5248	2.3723	1.2122	1.3176	2.3791	3.3456	2.4188	1.8225
C2	1.5248		1.2331	2.4131	2.3232	1.3297	2.0578	2.0038	2.0861
O3	2.3723	1.2331		3.4791	2.5521	2.3133	2.6446	3.1720	1.8190
O4	1.2122	2.4131	3.4791		2.2674	2.7122	3.7281	2.2553	2.9913
O5	1.3176	2.3232	2.5521	2.2674		3.4972	4.3641	3.7075	1.0124
N6	2.3791	1.3297	2.3133	2.7122	3.4972		1.0183	1.0244	3.4055
H7	3.3456	2.0578	2.6446	3.7281	4.3641	1.0183		1.7870	4.1048
H8	2.4188	2.0038	3.1720	2.2553	3.7075	1.0244	1.7870		3.8850
H9	1.8225	2.0861	1.8190	2.9913	1.0124	3.4055	4.1048	3.8850

picture of Oxamic acid state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	118.283	C1	C2	N6	112.733
C1	O5	H9	102.126	C2	C1	O4	123.279
C2	C1	O5	109.424	C2	N6	H7	121.864
C2	N6	H8	116.086	O3	C2	N6	128.984
O4	C1	O5	127.296	H7	N6	H8	122.050

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.470
2	C	0.462
3	O	-0.470
4	O	-0.411
5	O	-0.514
6	N	-0.734
7	H	0.375
8	H	0.387
9	H	0.436

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

	x	y	z	Total
	1.712	2.861	0.000	3.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.048	6.893	0.000
y	6.893	-36.042	0.000
z	0.000	0.000	-33.099

Traceless
	x	y	z
x	4.522	6.893	0.000
y	6.893	-4.468	0.000
z	0.000	0.000	-0.054

Polar
3z²-r²	-0.108
x²-y²	5.994
xy	6.893
xz	0.000
yz	0.000

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

	x	y	z
x	7.063	0.171	0.000
y	0.171	5.617	0.000
z	0.000	0.000	2.466

<r²> (average value of r²) Å²

<r²>	136.606
(<r²>)^1/2	11.688

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

using model chemistry: LSDA/6-31G*

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

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

using model chemistry: LSDA/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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