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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-358.453742
Energy at 298.15K	-358.458881
HF Energy	-358.453742
Nuclear repulsion energy	233.161615

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3673	89.39
2	A'	3772	3608	83.59
3	A'	3634	3476	63.73
4	A'	1873	1792	43.69
5	A'	1855	1774	605.79
6	A'	1626	1555	132.34
7	A'	1449	1386	24.74
8	A'	1338	1280	69.99
9	A'	1218	1165	294.01
10	A'	1118	1069	1.90
11	A'	792	758	10.50
12	A'	624	597	76.47
13	A'	537	514	0.40
14	A'	427	408	4.76
15	A'	279	266	14.33
16	A"	848	811	4.37
17	A"	680	651	133.93
18	A"	633	606	30.82
19	A"	446	427	29.17
20	A"	356	341	199.67
21	A"	69	66	4.09

Unscaled Zero Point Vibrational Energy (zpe) 13706.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13109.9 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 wB97X-D/6-311G**

A	B	C
0.19753	0.12153	0.07524

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.751
C2	-0.055	-0.787
O3	-1.093	-1.401
O4	1.029	1.375
O5	-1.206	1.303
N6	1.183	-1.319
H7	1.288	-2.318
H8	1.987	-0.714
H9	-1.071	2.260

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5387	2.4137	1.2035	1.3261	2.3839	3.3283	2.4688	1.8502
C2	1.5387		1.2065	2.4180	2.3860	1.3473	2.0367	2.0432	3.2115
O3	2.4137	1.2065		3.4942	2.7068	2.2779	2.5518	3.1561	3.6609
O4	1.2035	2.4180	3.4942		2.2359	2.6976	3.7018	2.2979	2.2789
O5	1.3261	2.3860	2.7068	2.2359		3.5469	4.3969	3.7767	0.9658
N6	2.3839	1.3473	2.2779	2.6976	3.5469		1.0050	1.0059	4.2291
H7	3.3283	2.0367	2.5518	3.7018	4.3969	1.0050		1.7498	5.1499
H8	2.4688	2.0432	3.1561	2.2979	3.7767	1.0059	1.7498		4.2656
H9	1.8502	3.2115	3.6609	2.2789	0.9658	4.2291	5.1499	4.2656

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	122.645	C1	C2	N6	111.208
C1	O5	H9	106.601	C2	C1	O4	123.257
C2	C1	O5	112.580	C2	N6	H7	119.238
C2	N6	H8	119.813	O3	C2	N6	126.147
O4	C1	O5	124.163	H7	N6	H8	120.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.347
2	C	0.292
3	O	-0.329
4	O	-0.347
5	O	-0.287
6	N	-0.463
7	H	0.255
8	H	0.264
9	H	0.269

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

	x	y	z	Total
	2.157	0.692	0.000	2.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.952	-10.217	0.000
y	-10.217	-28.162	0.000
z	0.000	0.000	-33.154

Traceless
	x	y	z
x	-4.294	-10.217	0.000
y	-10.217	5.891	0.000
z	0.000	0.000	-1.597

Polar
3z²-r²	-3.194
x²-y²	-6.790
xy	-10.217
xz	0.000
yz	0.000

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

	x	y	z
x	6.627	-0.116	0.000
y	-0.116	5.892	0.000
z	0.000	0.000	2.847

<r²> (average value of r²) Å²

<r²>	140.919
(<r²>)^1/2	11.871

Conformer 2 (H in)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-358.460016
Energy at 298.15K	-358.465369
HF Energy	-358.460016
Nuclear repulsion energy	234.637981

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3597	93.32
2	A'	3685	3525	154.57
3	A'	3623	3465	71.17
4	A'	1911	1828	249.51
5	A'	1838	1758	363.23
6	A'	1615	1544	79.76
7	A'	1469	1405	237.03
8	A'	1368	1308	349.33
9	A'	1240	1186	9.58
10	A'	1109	1061	4.25
11	A'	819	783	9.34
12	A'	642	614	14.54
13	A'	552	528	2.22
14	A'	411	393	8.43
15	A'	272	261	40.66
16	A"	839	802	0.87
17	A"	748	716	111.71
18	A"	666	637	2.14
19	A"	485	464	168.29
20	A"	398	381	95.04
21	A"	117	112	6.34

Unscaled Zero Point Vibrational Energy (zpe) 13783.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13184.1 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 wB97X-D/6-311G**

A	B	C
0.19244	0.12698	0.07650

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.010	-0.792
C2	0.000	0.745
O3	-1.069	1.329
O4	1.017	-1.442
O5	-1.214	-1.289
N6	1.218	1.291
H7	1.325	2.290
H8	2.021	0.682
H9	-1.802	-0.511

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5372	2.3799	1.1982	1.3212	2.4077	3.3511	2.4938	1.8339
C2	1.5372		1.2179	2.4117	2.3685	1.3346	2.0353	2.0220	2.1963
O3	2.3799	1.2179		3.4682	2.6218	2.2869	2.5790	3.1566	1.9805
O4	1.1982	2.4117	3.4682		2.2364	2.7399	3.7449	2.3498	2.9688
O5	1.3212	2.3685	2.6218	2.2364		3.5451	4.3879	3.7885	0.9751
N6	2.4077	1.3346	2.2869	2.7399	3.5451		1.0053	1.0073	3.5163
H7	3.3511	2.0353	2.5790	3.7449	4.3879	1.0053		1.7521	4.1976
H8	2.4938	2.0220	3.1566	2.3498	3.7885	1.0073	1.7521		4.0049
H9	1.8339	2.1963	1.9805	2.9688	0.9751	3.5163	4.1976	4.0049

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	119.040	C1	C2	N6	113.757
C1	O5	H9	105.002	C2	C1	O4	123.210
C2	C1	O5	111.689	C2	N6	H7	120.219
C2	N6	H8	118.736	O3	C2	N6	127.203
O4	C1	O5	125.101	H7	N6	H8	121.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.362
2	C	0.278
3	O	-0.380
4	O	-0.331
5	O	-0.285
6	N	-0.450
7	H	0.259
8	H	0.271
9	H	0.274

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

	x	y	z	Total
	1.502	2.595	0.000	2.998
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.205	7.300	0.000
y	7.300	-37.304	0.000
z	0.000	0.000	-33.102

Traceless
	x	y	z
x	4.999	7.300	0.000
y	7.300	-5.651	0.000
z	0.000	0.000	0.653

Polar
3z²-r²	1.305
x²-y²	7.100
xy	7.300
xz	0.000
yz	0.000

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

	x	y	z
x	6.920	-0.030	0.000
y	-0.030	5.456	0.000
z	0.000	0.000	2.830

<r²> (average value of r²) Å²

<r²>	138.687
(<r²>)^1/2	11.777

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

using model chemistry: wB97X-D/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

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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