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	hartrees
Energy at 0K	-266.030438
Energy at 298.15K	-266.032118
HF Energy	-266.030438
Nuclear repulsion energy	144.876244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3623	96.60
2	A'	3460	3353	53.76
3	A'	2223	2154	63.55
4	A'	1783	1727	375.39
5	A'	1352	1310	85.15
6	A'	1164	1128	391.07
7	A'	824	798	24.08
8	A'	691	669	37.62
9	A'	601	583	5.18
10	A'	530	513	24.62
11	A'	192	186	6.21
12	A"	777	753	55.02
13	A"	744	721	23.74
14	A"	596	577	79.04
15	A"	245	238	8.69

Atom	x (Å)	y (Å)
C1	0.000	0.487
C2	-0.224	-0.940
C3	-0.476	-2.111
O4	1.314	0.787
O5	-0.876	1.310
H6	-0.693	-3.150
H7	1.386	1.753

	C1	C2	C3	O4	O5	H6	H7
C1		1.4446	2.6409	1.3483	1.2024	3.7026	1.8773
C2	1.4446		1.1973	2.3134	2.3430	2.2593	3.1379
C3	2.6409	1.1973		3.4063	3.4446	1.0620	4.2888
O4	1.3483	2.3134	3.4063		2.2521	4.4198	0.9682
O5	1.2024	2.3430	3.4446	2.2521		4.4644	2.3051
H6	3.7026	2.2593	1.0620	4.4198	4.4644		5.3258
H7	1.8773	3.1379	4.2888	0.9682	2.3051	5.3258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.832	C1	O4	H7	107.122
C2	C1	O4	111.810	C2	C1	O5	124.291
C2	C3	H6	179.716	O4	C1	O5	123.899

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	1.058
2	C	0.040
3	C	-0.731
4	O	-0.551
5	O	-0.590
6	H	0.471
7	H	0.304

	x	y	z	Total
	1.229	-1.204	0.000	1.720
CHELPG
AIM
ESP

	x	y	z
x	5.930	0.593	0.000
y	0.593	9.273	0.000
z	0.000	0.000	4.243

<r²>	105.632
(<r²>)^1/2	10.278

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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