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	hartrees
Energy at 0K	-265.913058
Energy at 298.15K	-265.914781
HF Energy	-265.913058
Nuclear repulsion energy	145.218871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3649	98.79
2	A'	3473	3323	51.34
3	A'	2260	2161	69.77
4	A'	1834	1754	402.10
5	A'	1379	1319	116.53
6	A'	1200	1148	359.50
7	A'	834	798	33.48
8	A'	723	692	38.82
9	A'	607	580	5.44
10	A'	536	513	24.89
11	A'	195	186	6.27
12	A"	787	753	51.71
13	A"	742	710	33.91
14	A"	607	580	75.71
15	A"	241	230	9.60

Atom	x (Å)	y (Å)
C1	0.000	0.486
C2	-0.228	-0.940
C3	-0.460	-2.110
O4	1.306	0.788
O5	-0.873	1.310
H6	-0.698	-3.147
H7	1.360	1.753

	C1	C2	C3	O4	O5	H6	H7
C1		1.4439	2.6364	1.3406	1.2006	3.6987	1.8589
C2	1.4439		1.1929	2.3107	2.3409	2.2559	3.1263
C3	2.6364	1.1929		3.3942	3.4450	1.0632	4.2706
O4	1.3406	2.3107	3.3942		2.2406	4.4158	0.9664
O5	1.2006	2.3409	3.4450	2.2406		4.4598	2.2763
H6	3.6987	2.2559	1.0632	4.4158	4.4598		5.3143
H7	1.8589	3.1263	4.2706	0.9664	2.2763	5.3143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.827	C1	O4	H7	106.228
C2	C1	O4	112.109	C2	C1	O5	124.289
C2	C3	H6	178.284	O4	C1	O5	123.602

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

using model chemistry: wB97X-D/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	0.484
2	C	1.103
3	C	-1.153
4	O	-0.306
5	O	-0.591
6	H	0.282
7	H	0.181

	x	y	z	Total
	1.295	-1.155	0.000	1.735
CHELPG
AIM
ESP

	x	y	z
x	5.806	0.505	0.000
y	0.505	8.988	0.000
z	0.000	0.000	4.207

<r²>	105.109
(<r²>)^1/2	10.252

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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