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	hartrees
Energy at 0K	-301.616862
Energy at 298.15K	-301.620179
HF Energy	-301.616862
Nuclear repulsion energy	165.583444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4080	3698	144.81
2	A'	3206	2906	32.62
3	A'	2056	1863	200.44
4	A'	2001	1814	328.03
5	A'	1514	1372	374.20
6	A'	1472	1334	35.22
7	A'	1329	1205	20.63
8	A'	969	879	54.42
9	A'	747	677	27.12
10	A'	555	503	8.48
11	A'	304	275	37.01
12	A"	1138	1031	3.68
13	A"	679	615	12.60
14	A"	630	571	132.09
15	A"	169	153	37.02

Atom	x (Å)	y (Å)
C1	-0.730	-0.768
C2	0.000	0.574
O3	-0.132	-1.784
O4	-0.596	1.585
O5	1.307	0.485
H6	-1.815	-0.704
H7	1.569	-0.425

	C1	C2	O3	O4	O5	H6	H7
C1		1.5280	1.1787	2.3572	2.3911	1.0865	2.3246
C2	1.5280		2.3620	1.1736	1.3097	2.2198	1.8600
O3	1.1787	2.3620		3.4011	2.6865	1.9991	2.1778
O4	2.3572	1.1736	3.4011		2.1980	2.5937	2.9541
O5	2.3911	1.3097	2.6865	2.1980		3.3401	0.9464
H6	1.0865	2.2198	1.9991	2.5937	3.3401		3.3953
H7	2.3246	1.8600	2.1778	2.9541	0.9464	3.3953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.946	C1	C2	O5	114.617
C2	C1	O3	120.988	C2	C1	H6	115.168
C2	O5	H7	110.023	O3	C1	H6	123.844
O4	C2	O5	124.437

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

using model chemistry: HF/Def2TZVPP

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	0.266
2	C	0.469
3	O	-0.366
4	O	-0.386
5	O	-0.331
6	H	0.095
7	H	0.252

	x	y	z	Total
	-0.263	-1.966	0.000	1.983
CHELPG
AIM
ESP

	x	y	z
x	4.663	-0.697	0.000
y	-0.697	5.415	0.000
z	0.000	0.000	2.810

<r²>	97.722
(<r²>)^1/2	9.885