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	hartrees
Energy at 0K	-264.507653
Energy at 298.15K	-264.509239
HF Energy	-264.507653
Nuclear repulsion energy	145.107790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3571	85.91
2	A'	3425	3370	70.78
3	A'	2202	2167	61.80
4	A'	1801	1773	251.48
5	A'	1362	1340	130.89
6	A'	1150	1132	260.26
7	A'	829	816	26.81
8	A'	623	613	40.28
9	A'	581	572	7.87
10	A'	514	506	31.79
11	A'	189	186	5.47
12	A"	771	758	55.34
13	A"	669	658	21.64
14	A"	618	608	73.15
15	A"	246	242	6.98

Atom	x (Å)	y (Å)
C1	0.000	0.482
C2	-0.199	-0.933
C3	-0.449	-2.115
O4	1.299	0.802
O5	-0.893	1.295
H6	-0.671	-3.165
H7	1.317	1.783

	C1	C2	C3	O4	O5	H6	H7
C1		1.4298	2.6360	1.3375	1.2077	3.7088	1.8515
C2	1.4298		1.2077	2.2925	2.3342	2.2811	3.1113
C3	2.6360	1.2077		3.4008	3.4388	1.0734	4.2799
O4	1.3375	2.2925	3.4008		2.2469	4.4294	0.9812
O5	1.2077	2.3342	3.4388	2.2469		4.4658	2.2642
H6	3.7088	2.2811	1.0734	4.4294	4.4658		5.3330
H7	1.8515	3.1113	4.2799	0.9812	2.2642	5.3330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.042	C1	O4	H7	104.931
C2	C1	O4	111.835	C2	C1	O5	124.287
C2	C3	H6	179.951	O4	C1	O5	123.878

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

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

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	0.228
2	C	0.258
3	C	-0.447
4	O	-0.336
5	O	-0.282
6	H	0.249
7	H	0.330

	x	y	z	Total
	1.216	-0.945	0.000	1.540
CHELPG
AIM
ESP

	x	y	z
x	4.489	0.824	0.000
y	0.824	8.619	0.000
z	0.000	0.000	2.793

<r²>	104.435
(<r²>)^1/2	10.219

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

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

States and conformations

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