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/6-31+G**

	hartrees
Energy at 0K	-356.676012
Energy at 298.15K	-356.681082
Nuclear repulsion energy	232.802376

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3584	111.55
2	A'	3633	3578	79.97
3	A'	3480	3428	62.73
4	A'	1810	1782	208.78
5	A'	1791	1764	386.08
6	A'	1526	1503	123.35
7	A'	1409	1388	74.52
8	A'	1298	1279	58.55
9	A'	1155	1138	188.09
10	A'	1058	1042	8.52
11	A'	772	761	12.79
12	A'	588	579	70.80
13	A'	518	511	0.25
14	A'	404	398	5.96
15	A'	260	256	17.08
16	A"	806	794	7.67
17	A"	681	671	125.15
18	A"	643	633	26.26
19	A"	460	453	117.50
20	A"	386	380	98.39
21	A"	82	81	6.60

Unscaled Zero Point Vibrational Energy (zpe) 13199.7 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 13001.7 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/6-31+G**

A	B	C
0.19499	0.12299	0.07542

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.743
C2	-0.063	-0.784
O3	-1.112	-1.407
O4	1.050	1.361
O5	-1.203	1.296
N6	1.182	-1.296
H7	1.309	-2.306
H8	1.976	-0.652
H9	-1.065	2.271

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5280	2.4203	1.2182	1.3235	2.3568	3.3185	2.4189	1.8625
C2	1.5280		1.2202	2.4158	2.3714	1.3458	2.0495	2.0429	3.2148
O3	2.4203	1.2202		3.5117	2.7043	2.2961	2.5827	3.1786	3.6779
O4	1.2182	2.4158	3.5117		2.2535	2.6600	3.6760	2.2156	2.3029
O5	1.3235	2.3714	2.7043	2.2535		3.5218	4.3914	3.7280	0.9845
N6	2.3568	1.3458	2.2961	2.6600	3.5218		1.0181	1.0225	4.2156
H7	3.3185	2.0495	2.5827	3.6760	4.3914	1.0181		1.7833	5.1563
H8	2.4189	2.0429	3.1786	2.2156	3.7280	1.0225	1.7833		4.2183
H9	1.8625	3.2148	3.6779	2.3029	0.9845	4.2156	5.1563	4.2183

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	123.067	C1	C2	N6	110.029
C1	O5	H9	106.679	C2	C1	O4	122.815
C2	C1	O5	112.335	C2	N6	H7	119.585
C2	N6	H8	118.590	O3	C2	N6	126.904
O4	C1	O5	124.850	H7	N6	H8	121.825

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.346
2	C	0.387
3	O	-0.474
4	O	-0.455
5	O	-0.353
6	N	-0.520
7	H	0.344
8	H	0.343
9	H	0.384

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

	x	y	z	Total
	2.270	0.763	0.000	2.395
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.884	-10.753	0.000
y	-10.753	-28.802	0.000
z	0.000	0.000	-34.443

Traceless
	x	y	z
x	-4.261	-10.753	0.000
y	-10.753	6.361	0.000
z	0.000	0.000	-2.100

Polar
3z²-r²	-4.200
x²-y²	-7.082
xy	-10.753
xz	0.000
yz	0.000

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

	x	y	z
x	8.115	-0.090	0.000
y	-0.090	7.253	0.000
z	0.000	0.000	3.938

<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/6-31+G**

	hartrees
Energy at 0K	-356.685316
Energy at 298.15K	-356.690638
Nuclear repulsion energy	234.850524

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3574	116.43
2	A'	3470	3418	78.50
3	A'	3243	3195	238.17
4	A'	1850	1822	316.45
5	A'	1789	1762	243.09
6	A'	1537	1514	51.25
7	A'	1425	1403	339.25
8	A'	1334	1314	214.66
9	A'	1207	1189	12.36
10	A'	1062	1046	11.82
11	A'	806	794	8.88
12	A'	616	607	7.99
13	A'	537	529	1.49
14	A'	385	379	13.50
15	A'	258	254	54.57
16	A"	850	837	94.88
17	A"	782	770	6.25
18	A"	671	661	0.19
19	A"	507	499	224.33
20	A"	408	402	21.33
21	A"	136	134	7.87

Unscaled Zero Point Vibrational Energy (zpe) 13250.7 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 13052.0 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/6-31+G**

A	B	C
0.18887	0.13061	0.07721

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.018	-0.791
C2	0.000	0.736
O3	-1.095	1.304
O4	1.039	-1.445
O5	-1.215	-1.254
N6	1.213	1.283
H7	1.335	2.294
H8	2.011	0.642
H9	-1.773	-0.415

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5273	2.3727	1.2125	1.3177	2.3932	3.3543	2.4552	1.8302
C2	1.5273		1.2338	2.4158	2.3320	1.3301	2.0517	2.0136	2.1133
O3	2.3727	1.2338		3.4803	2.5610	2.3079	2.6242	3.1764	1.8471
O4	1.2125	2.4158	3.4803		2.2630	2.7330	3.7503	2.3023	2.9951
O5	1.3177	2.3320	2.5610	2.2630		3.5116	4.3696	3.7429	1.0080
N6	2.3932	1.3301	2.3079	2.7330	3.5116		1.0185	1.0239	3.4340
H7	3.3543	2.0517	2.6242	3.7503	4.3696	1.0185		1.7846	4.1223
H8	2.4552	2.0136	3.1764	2.3023	3.7429	1.0239	1.7846		3.9290
H9	1.8302	2.1133	1.8471	2.9951	1.0080	3.4340	4.1223	3.9290

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	118.095	C1	C2	N6	113.591
C1	O5	H9	102.998	C2	C1	O4	123.302
C2	C1	O5	109.888	C2	N6	H7	121.187
C2	N6	H8	117.008	O3	C2	N6	128.315
O4	C1	O5	126.811	H7	N6	H8	121.805

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.436
2	C	0.335
3	O	-0.520
4	O	-0.455
5	O	-0.357
6	N	-0.509
7	H	0.348
8	H	0.352
9	H	0.370

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

	x	y	z	Total
	1.750	2.973	0.000	3.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.367	7.505	0.000
y	7.505	-37.780	0.000
z	0.000	0.000	-34.322

Traceless
	x	y	z
x	4.684	7.505	0.000
y	7.505	-4.936	0.000
z	0.000	0.000	0.252

Polar
3z²-r²	0.503
x²-y²	6.413
xy	7.505
xz	0.000
yz	0.000

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

	x	y	z
x	8.232	0.024	0.000
y	0.024	6.814	0.000
z	0.000	0.000	3.877

<r²> (average value of r²) Å²

<r²>	138.122
(<r²>)^1/2	11.753

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

using model chemistry: LSDA/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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