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	hartrees
Energy at 0K	-265.848367
Energy at 298.15K	-265.849916
HF Energy	-265.848367
Nuclear repulsion energy	144.034311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3599	72.57
2	A'	3420	3367	48.08
3	A'	2163	2130	53.99
4	A'	1723	1697	333.71
5	A'	1317	1296	61.43
6	A'	1120	1103	394.96
7	A'	803	790	16.15
8	A'	639	629	38.02
9	A'	579	571	2.57
10	A'	513	506	23.84
11	A'	182	179	5.97
12	A"	750	738	53.87
13	A"	697	686	16.15
14	A"	583	574	74.57
15	A"	232	229	8.21

Atom	x (Å)	y (Å)
C1	0.000	0.487
C2	-0.218	-0.941
C3	-0.481	-2.119
O4	1.327	0.791
O5	-0.886	1.314
H6	-0.709	-3.161
H7	1.381	1.763

	C1	C2	C3	O4	O5	H6	H7
C1		1.4439	2.6497	1.3611	1.2120	3.7156	1.8800
C2	1.4439		1.2073	2.3208	2.3510	2.2736	3.1409
C3	2.6497	1.2073		3.4258	3.4565	1.0663	4.3050
O4	1.3611	2.3208	3.4258		2.2735	4.4453	0.9731
O5	1.2120	2.3510	3.4565	2.2735		4.4779	2.3107
H6	3.7156	2.2736	1.0663	4.4453	4.4779		5.3485
H7	1.8800	3.1409	4.3050	0.9731	2.3107	5.3485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.146	C1	O4	H7	106.103
C2	C1	O4	111.628	C2	C1	O5	124.324
C2	C3	H6	179.792	O4	C1	O5	124.048

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.367
2	C	1.092
3	C	-1.058
4	O	-0.286
5	O	-0.537
6	H	0.248
7	H	0.174

	x	y	z	Total
	1.177	-1.157	0.000	1.650
CHELPG
AIM
ESP

	x	y	z
x	6.172	0.690	0.000
y	0.690	9.763	0.000
z	0.000	0.000	4.322

<r²>	106.397
(<r²>)^1/2	10.315

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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