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	hartrees
Energy at 0K	-301.248068
Energy at 298.15K	-301.251373
HF Energy	-301.248068
Nuclear repulsion energy	162.155743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3247	88.65
2	A'	3114	2949	22.54
3	A'	1882	1783	134.13
4	A'	1761	1668	51.74
5	A'	1373	1300	93.20
6	A'	1355	1284	309.09
7	A'	1214	1150	0.29
8	A'	865	819	49.00
9	A'	695	658	13.68
10	A'	507	480	2.79
11	A'	311	294	39.88
12	A"	1056	1000	8.12
13	A"	717	679	142.80
14	A"	612	579	35.66
15	A"	235	223	20.63

Atom	x (Å)	y (Å)
C1	-0.783	-0.724
C2	0.000	0.590
O3	-0.173	-1.789
O4	-0.529	1.683
O5	1.337	0.362
H6	-1.871	-0.617
H7	1.489	-0.628

	C1	C2	O3	O4	O5	H6	H7
C1		1.5298	1.2281	2.4200	2.3817	1.0925	2.2744
C2	1.5298		2.3855	1.2138	1.3559	2.2263	1.9235
O3	1.2281	2.3855		3.4901	2.6273	2.0635	2.0272
O4	2.4200	1.2138	3.4901		2.2857	2.6626	3.0674
O5	2.3817	1.3559	2.6273	2.2857		3.3532	1.0009
H6	1.0925	2.2263	2.0635	2.6626	3.3532		3.3597
H7	2.2744	1.9235	2.0272	3.0674	1.0009	3.3597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.372	C1	C2	O5	111.102
C2	C1	O3	119.361	C2	C1	H6	115.189
C2	O5	H7	108.464	O3	C1	H6	125.450
O4	C2	O5	125.526

All results from a given calculation for CHOCOOH (oxo acetic acid)

using model chemistry: M06-2X/3-21G*

States and conformations

	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. 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Number	Element	Mulliken
1	C	0.189
2	C	0.628
3	O	-0.418
4	O	-0.454
5	O	-0.590
6	H	0.245
7	H	0.400

	x	y	z	Total
	-0.817	-2.234	0.000	2.379
CHELPG
AIM
ESP

	x	y	z
x	3.989	-0.892	0.000
y	-0.892	4.674	0.000
z	0.000	0.000	1.451

<r²>	99.894
(<r²>)^1/2	9.995