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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-358.400304
Energy at 298.15K	-358.405188
HF Energy	-358.400304
Nuclear repulsion energy	231.344158

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3630	63.90
2	A'	3670	3623	63.21
3	A'	3530	3484	40.40
4	A'	1750	1728	78.98
5	A'	1740	1717	501.99
6	A'	1558	1538	108.57
7	A'	1361	1344	5.45
8	A'	1278	1261	51.36
9	A'	1136	1122	283.73
10	A'	1061	1047	4.18
11	A'	745	736	6.29
12	A'	598	590	64.85
13	A'	509	502	0.45
14	A'	401	395	3.74
15	A'	262	258	14.94
16	A"	805	794	5.93
17	A"	660	651	100.63
18	A"	618	610	22.68
19	A"	418	413	8.82
20	A"	320	315	173.35
21	A"	53	52	4.88

Unscaled Zero Point Vibrational Energy (zpe) 13075.2 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12905.2 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 B97D3/6-311+G(3df,2p)

A	B	C
0.19476	0.11941	0.07403

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	-0.053	-0.793
O3	-1.091	-1.424
O4	1.033	1.394
O5	-1.227	1.301
N6	1.198	-1.316
H7	1.313	-2.317
H8	2.002	-0.706
H9	-1.106	2.266

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5543	2.4420	1.2117	1.3409	2.3975	3.3460	2.4813	1.8678
C2	1.5543		1.2151	2.4419	2.4010	1.3561	2.0466	2.0565	3.2349
O3	2.4420	1.2151		3.5291	2.7290	2.2920	2.5646	3.1753	3.6900
O4	1.2117	2.4419	3.5291		2.2615	2.7155	3.7222	2.3129	2.3092
O5	1.3409	2.4010	2.7290	2.2615		3.5684	4.4210	3.8017	0.9720
N6	2.3975	1.3561	2.2920	2.7155	3.5684		1.0077	1.0090	4.2590
H7	3.3460	2.0466	2.5646	3.7222	4.4210	1.0077		1.7526	5.1821
H8	2.4813	2.0565	3.1753	2.3129	3.8017	1.0090	1.7526		4.2997
H9	1.8678	3.2349	3.6900	2.3092	0.9720	4.2590	5.1821	4.2997

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	123.092	C1	C2	N6	111.326
C1	O5	H9	106.638	C2	C1	O4	123.561
C2	C1	O5	112.314	C2	N6	H7	119.374
C2	N6	H8	119.910	O3	C2	N6	125.581
O4	C1	O5	124.124	H7	N6	H8	120.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.995
2	C	0.973
3	O	-0.755
4	O	-0.745
5	O	-0.498
6	N	-0.616
7	H	0.170
8	H	0.219
9	H	0.257

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

	x	y	z	Total
	2.150	0.558	0.000	2.221
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.300	-10.329	0.000
y	-10.329	-29.298	0.000
z	0.000	0.000	-33.856

Traceless
	x	y	z
x	-3.724	-10.329	0.000
y	-10.329	5.281	0.000
z	0.000	0.000	-1.557

Polar
3z²-r²	-3.114
x²-y²	-6.003
xy	-10.329
xz	0.000
yz	0.000

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

	x	y	z
x	8.318	-0.205	0.000
y	-0.205	7.865	0.000
z	0.000	0.000	4.441

<r²> (average value of r²) Å²

<r²>	143.317
(<r²>)^1/2	11.972

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-358.407306
Energy at 298.15K	-358.412452
HF Energy	-358.407306
Nuclear repulsion energy	232.884154

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3614	72.27
2	A'	3524	3478	50.24
3	A'	3482	3437	131.42
4	A'	1794	1771	261.94
5	A'	1723	1701	289.13
6	A'	1567	1547	68.40
7	A'	1383	1365	160.27
8	A'	1303	1286	335.20
9	A'	1162	1147	18.62
10	A'	1073	1059	1.62
11	A'	772	762	9.92
12	A'	618	610	11.73
13	A'	526	520	1.88
14	A'	386	381	5.18
15	A'	254	250	44.18
16	A"	807	797	0.61
17	A"	755	745	82.99
18	A"	648	640	2.58
19	A"	451	445	95.84
20	A"	369	364	107.05
21	A"	109	107	7.47

Unscaled Zero Point Vibrational Energy (zpe) 13183.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 13012.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.19011	0.12470	0.07531

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.013	-0.800
C2	0.000	0.752
O3	-1.070	1.351
O4	1.020	-1.464
O5	-1.228	-1.295
N6	1.228	1.297
H7	1.340	2.299
H8	2.034	0.688
H9	-1.820	-0.511

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5526	2.4090	1.2062	1.3353	2.4245	3.3721	2.5102	1.8551
C2	1.5526		1.2267	2.4398	2.3872	1.3436	2.0469	2.0346	2.2150
O3	2.4090	1.2267		3.5066	2.6513	2.2989	2.5902	3.1740	2.0073
O4	1.2062	2.4398	3.5066		2.2536	2.7697	3.7773	2.3796	2.9952
O5	1.3353	2.3872	2.6513	2.2536		3.5709	4.4175	3.8171	0.9828
N6	2.4245	1.3436	2.2989	2.7697	3.5709		1.0081	1.0100	3.5437
H7	3.3721	2.0469	2.5902	3.7773	4.4175	1.0081		1.7538	4.2287
H8	2.5102	2.0346	3.1740	2.3796	3.8171	1.0100	1.7538		4.0356
H9	1.8551	2.2150	2.0073	2.9952	0.9828	3.5437	4.2287	4.0356

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	119.619	C1	C2	N6	113.800
C1	O5	H9	104.741	C2	C1	O4	123.771
C2	C1	O5	111.677	C2	N6	H7	120.447
C2	N6	H8	118.780	O3	C2	N6	126.580
O4	C1	O5	124.552	H7	N6	H8	120.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	1.059
2	C	0.968
3	O	-0.776
4	O	-0.744
5	O	-0.565
6	N	-0.651
7	H	0.178
8	H	0.227
9	H	0.305

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

	x	y	z	Total
	1.557	2.558	0.000	2.994
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.935	7.441	0.000
y	7.441	-37.539	0.000
z	0.000	0.000	-33.775

Traceless
	x	y	z
x	4.722	7.441	0.000
y	7.441	-5.184	0.000
z	0.000	0.000	0.462

Polar
3z²-r²	0.924
x²-y²	6.604
xy	7.441
xz	0.000
yz	0.000

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

	x	y	z
x	8.459	0.097	0.000
y	0.097	7.432	0.000
z	0.000	0.000	4.382

<r²> (average value of r²) Å²

<r²>	140.854
(<r²>)^1/2	11.868

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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