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	hartrees
Energy at 0K	-265.941821
Energy at 298.15K	-265.943412
HF Energy	-265.941821
Nuclear repulsion energy	144.031727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3626	95.37
2	A'	3477	3374	56.02
3	A'	2226	2160	68.67
4	A'	1776	1724	369.76
5	A'	1353	1313	78.87
6	A'	1175	1140	394.33
7	A'	823	799	21.31
8	A'	640	621	40.51
9	A'	588	570	4.30
10	A'	524	509	25.69
11	A'	182	177	5.87
12	A"	768	745	54.26
13	A"	687	667	23.67
14	A"	616	598	81.84
15	A"	224	218	7.92

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.219	-0.943
C3	-0.474	-2.127
O4	1.318	0.796
O5	-0.885	1.315
H6	-0.690	-3.175
H7	1.380	1.766

	C1	C2	C3	O4	O5	H6	H7
C1		1.4485	2.6585	1.3538	1.2109	3.7288	1.8805
C2	1.4485		1.2112	2.3214	2.3545	2.2817	3.1460
C3	2.6585	1.2112		3.4290	3.4669	1.0705	4.3122
O4	1.3538	2.3214	3.4290		2.2638	4.4507	0.9720
O5	1.2109	2.3545	3.4669	2.2638		4.4952	2.3095
H6	3.7288	2.2817	1.0705	4.4507	4.4952		5.3579
H7	1.8805	3.1460	4.3122	0.9720	2.3095	5.3579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.556	C1	O4	H7	106.754
C2	C1	O4	111.821	C2	C1	O5	124.343
C2	C3	H6	179.500	O4	C1	O5	123.835

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

using model chemistry: B3LYP/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	0.735
2	C	-0.514
3	C	1.192
4	O	-0.435
5	O	-0.504
6	H	-0.703
7	H	0.229

	x	y	z	Total
	1.228	-1.242	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	5.898	0.608	0.000
y	0.608	9.431	0.000
z	0.000	0.000	4.152

<r²>	106.744
(<r²>)^1/2	10.332

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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