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	hartrees
Energy at 0K	-265.867866
Energy at 298.15K	-265.869500
HF Energy	-265.867866
Nuclear repulsion energy	144.559407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3636	101.31
2	A'	3499	3353	53.88
3	A'	2251	2157	71.49
4	A'	1818	1742	375.88
5	A'	1376	1318	108.71
6	A'	1200	1150	362.40
7	A'	838	803	26.24
8	A'	654	626	41.10
9	A'	594	569	5.13
10	A'	529	507	27.35
11	A'	183	175	6.01
12	A"	780	747	57.09
13	A"	701	671	23.17
14	A"	622	596	81.28
15	A"	228	218	8.16

Atom	x (Å)	y (Å)
C1	0.000	0.490
C2	-0.214	-0.941
C3	-0.463	-2.124
O4	1.308	0.799
O5	-0.886	1.308
H6	-0.674	-3.173
H7	1.361	1.766

	C1	C2	C3	O4	O5	H6	H7
C1		1.4463	2.6542	1.3442	1.2064	3.7240	1.8660
C2	1.4463		1.2090	2.3118	2.3470	2.2790	3.1318
C3	2.6542	1.2090		3.4174	3.4580	1.0700	4.2962
O4	1.3442	2.3118	3.4174		2.2528	4.4388	0.9684
O5	1.2064	2.3470	3.4580	2.2528		4.4860	2.2938
H6	3.7240	2.2790	1.0700	4.4388	4.4860		5.3416
H7	1.8660	3.1318	4.2962	0.9684	2.2938	5.3416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.679	C1	O4	H7	106.445
C2	C1	O4	111.827	C2	C1	O5	124.191
C2	C3	H6	179.531	O4	C1	O5	123.982

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.750
2	C	-0.355
3	C	0.927
4	O	-0.502
5	O	-0.556
6	H	-0.537
7	H	0.273

	x	y	z	Total
	1.264	-1.200	0.000	1.743
CHELPG
AIM
ESP

	x	y	z
x	5.775	0.556	0.000
y	0.556	9.214	0.000
z	0.000	0.000	4.101

<r²>	105.954
(<r²>)^1/2	10.293

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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