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 BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-358.421509
Energy at 298.15K	-358.426328
Nuclear repulsion energy	230.108213

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3614	61.42
2	A'	3589	3569	41.45
3	A'	3492	3472	38.89
4	A'	1748	1738	114.44
5	A'	1730	1721	319.82
6	A'	1540	1531	120.72
7	A'	1354	1347	5.53
8	A'	1267	1260	37.13
9	A'	1126	1119	262.34
10	A'	1054	1048	2.93
11	A'	737	732	5.66
12	A'	585	582	60.94
13	A'	503	500	0.42
14	A'	398	396	4.53
15	A'	258	257	13.90
16	A"	797	793	4.35
17	A"	668	664	101.01
18	A"	629	625	15.69
19	A"	416	414	5.68
20	A"	271	270	178.94
21	A"	68	67	1.30

Unscaled Zero Point Vibrational Energy (zpe) 12930.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12859.3 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 BLYP/6-31G(2df,p)

A	B	C
0.19147	0.11896	0.07337

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.759
C2	-0.054	-0.797
O3	-1.095	-1.438
O4	1.036	1.404
O5	-1.242	1.296
N6	1.213	-1.308
H7	1.348	-2.312
H8	2.005	-0.674
H9	-1.112	2.269

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5572	2.4549	1.2205	1.3529	2.3965	3.3540	2.4647	1.8754
C2	1.5572		1.2226	2.4567	2.4070	1.3662	2.0644	2.0633	3.2435
O3	2.4549	1.2226		3.5527	2.7384	2.3121	2.5953	3.1936	3.7068
O4	1.2205	2.4567	3.5527		2.2799	2.7180	3.7296	2.2934	2.3156
O5	1.3529	2.4070	2.7384	2.2799		3.5787	4.4417	3.7980	0.9809
N6	2.3965	1.3662	2.3121	2.7180	3.5787		1.0133	1.0147	4.2661
H7	3.3540	2.0644	2.5953	3.7296	4.4417	1.0133		1.7650	5.1999
H8	2.4647	2.0633	3.1936	2.2934	3.7980	1.0147	1.7650		4.2872
H9	1.8754	3.2435	3.7068	2.3156	0.9809	4.2661	5.1999	4.2872

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	123.600	C1	C2	N6	109.953
C1	O5	H9	105.846	C2	C1	O4	123.920
C2	C1	O5	111.417	C2	N6	H7	119.616
C2	N6	H8	119.394	O3	C2	N6	126.448
O4	C1	O5	124.663	H7	N6	H8	120.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.298
2	C	0.265
3	O	-0.296
4	O	-0.313
5	O	-0.295
6	N	-0.461
7	H	0.253
8	H	0.261
9	H	0.289

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

	x	y	z	Total
	2.031	0.585	0.000	2.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.982	-9.643	0.000
y	-9.643	-28.296	0.000
z	0.000	0.000	-32.807

Traceless
	x	y	z
x	-3.431	-9.643	0.000
y	-9.643	5.099	0.000
z	0.000	0.000	-1.668

Polar
3z²-r²	-3.337
x²-y²	-5.686
xy	-9.643
xz	0.000
yz	0.000

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

	x	y	z
x	7.090	-0.373	0.000
y	-0.373	6.816	0.000
z	0.000	0.000	3.114

<r²> (average value of r²) Å²

<r²>	143.664
(<r²>)^1/2	11.986

Conformer 2 (H in)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-358.429146
Energy at 298.15K	-358.434271
Nuclear repulsion energy	231.747640

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3602	67.25
2	A'	3484	3465	47.53
3	A'	3375	3356	122.93
4	A'	1787	1777	191.76
5	A'	1719	1710	210.93
6	A'	1545	1536	74.66
7	A'	1388	1380	260.87
8	A'	1303	1296	219.85
9	A'	1158	1152	22.07
10	A'	1062	1057	2.60
11	A'	764	760	8.09
12	A'	608	604	9.66
13	A'	523	520	1.33
14	A'	389	387	6.94
15	A'	263	262	41.03
16	A"	799	794	7.16
17	A"	772	768	70.16
18	A"	656	653	1.10
19	A"	447	444	74.49
20	A"	339	337	128.29
21	A"	120	119	3.99

Unscaled Zero Point Vibrational Energy (zpe) 13061.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12989.4 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 BLYP/6-31G(2df,p)

A	B	C
0.18676	0.12456	0.07472

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.012	-0.802
C2	0.000	0.754
O3	-1.078	1.358
O4	1.025	-1.474
O5	-1.242	-1.288
N6	1.241	1.291
H7	1.374	2.297
H8	2.037	0.660
H9	-1.815	-0.476

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5560	2.4193	1.2155	1.3453	2.4272	3.3842	2.4969	1.8557
C2	1.5560		1.2353	2.4530	2.3901	1.3525	2.0655	2.0391	2.1926
O3	2.4193	1.2353		3.5275	2.6511	2.3198	2.6250	3.1919	1.9771
O4	1.2155	2.4530	3.5275		2.2744	2.7743	3.7871	2.3619	3.0096
O5	1.3453	2.3901	2.6511	2.2744		3.5804	4.4374	3.8137	0.9931
N6	2.4272	1.3525	2.3198	2.7743	3.5804		1.0139	1.0160	3.5304
H7	3.3842	2.0655	2.6250	3.7871	4.4374	1.0139		1.7661	4.2256
H8	2.4969	2.0391	3.1919	2.3619	3.8137	1.0160	1.7661		4.0156
H9	1.8557	2.1926	1.9771	3.0096	0.9931	3.5304	4.2256	4.0156

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	119.722	C1	C2	N6	112.944
C1	O5	H9	104.026	C2	C1	O4	124.060
C2	C1	O5	110.729	C2	N6	H7	120.914
C2	N6	H8	118.150	O3	C2	N6	127.334
O4	C1	O5	125.212	H7	N6	H8	120.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.319
2	C	0.264
3	O	-0.335
4	O	-0.303
5	O	-0.309
6	N	-0.463
7	H	0.260
8	H	0.269
9	H	0.297

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

	x	y	z	Total
	1.526	2.499	0.000	2.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.065	6.868	0.000
y	6.868	-36.146	0.000
z	0.000	0.000	-32.768

Traceless
	x	y	z
x	4.392	6.868	0.000
y	6.868	-4.730	0.000
z	0.000	0.000	0.338

Polar
3z²-r²	0.675
x²-y²	6.081
xy	6.868
xz	0.000
yz	0.000

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

	x	y	z
x	7.413	0.186	0.000
y	0.186	6.288	0.000
z	0.000	0.000	3.104

<r²> (average value of r²) Å²

<r²>	141.049
(<r²>)^1/2	11.876

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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