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	hartrees
Energy at 0K	-265.788225
Energy at 298.15K	-265.789987
HF Energy	-265.788225
Nuclear repulsion energy	144.613196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3559	105.58
2	A'	3498	3313	50.87
3	A'	2293	2172	80.88
4	A'	1893	1793	367.72
5	A'	1411	1336	127.30
6	A'	1235	1169	356.00
7	A'	846	801	37.70
8	A'	709	672	40.41
9	A'	614	581	5.62
10	A'	541	513	28.02
11	A'	200	189	4.82
12	A"	790	748	78.69
13	A"	748	708	17.47
14	A"	630	596	98.73
15	A"	274	260	6.95

Atom	x (Å)	y (Å)
C1	0.000	0.494
C2	-0.233	-0.943
C3	-0.471	-2.122
O4	1.311	0.780
O5	-0.870	1.325
H6	-0.683	-3.168
H7	1.380	1.751

	C1	C2	C3	O4	O5	H6	H7
C1		1.4557	2.6581	1.3420	1.2028	3.7260	1.8666
C2	1.4557		1.2028	2.3136	2.3551	2.2709	3.1400
C3	2.6581	1.2028		3.4052	3.4695	1.0681	4.2925
O4	1.3420	2.3136	3.4052		2.2484	4.4235	0.9739
O5	1.2028	2.3551	3.4695	2.2484		4.4971	2.2901
H6	3.7260	2.2709	1.0681	4.4235	4.4971		5.3349
H7	1.8666	3.1400	4.2925	0.9739	2.2901	5.3349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.829	C1	O4	H7	106.325
C2	C1	O4	111.508	C2	C1	O5	124.439
C2	C3	H6	179.926	O4	C1	O5	124.054

All results from a given calculation for C₃H₂O₂ (Propiolic acid)

using model chemistry: M06-2X/6-31G*

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	0.484
2	C	0.330
3	C	-0.499
4	O	-0.579
5	O	-0.434
6	H	0.254
7	H	0.444

	x	y	z	Total
	1.190	-1.046	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	3.907	0.640	0.000
y	0.640	7.746	0.000
z	0.000	0.000	2.163

<r²>	105.485
(<r²>)^1/2	10.271

All results from a given calculation for C3H2O2 (Propiolic acid)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₃H₂O₂ (Propiolic acid)