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	hartrees
Energy at 0K	-191.935955
Energy at 298.15K	-191.939148
HF Energy	-191.935955
Nuclear repulsion energy	102.005863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3662	20.19
2	A'	3469	3359	53.19
3	A'	2974	2879	45.29
4	A'	2219	2148	0.72
5	A'	1509	1461	0.50
6	A'	1447	1401	26.70
7	A'	1245	1205	68.82
8	A'	1044	1011	115.94
9	A'	911	882	7.47
10	A'	699	677	36.62
11	A'	547	530	2.97
12	A'	209	203	7.78
13	A"	2997	2902	30.33
14	A"	1247	1208	0.04
15	A"	1026	994	5.18
16	A"	647	626	48.24
17	A"	319	309	2.82
18	A"	215	209	117.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.658	-0.510	0.000
C2	0.000	0.795	0.000
C3	0.518	1.879	0.000
O4	0.323	-1.536	0.000
H5	-1.305	-0.567	0.886
H6	-1.305	-0.567	-0.886
H7	1.000	2.826	0.000
H8	-0.130	-2.386	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4616	2.6628	1.4201	1.0983	1.0983	3.7256	1.9485
C2	1.4616		1.2014	2.3532	2.0840	2.0840	2.2641	3.1830
C3	2.6628	1.2014		3.4206	3.1765	3.1765	1.0629	4.3134
O4	1.4201	2.3532	3.4206		2.0921	2.0921	4.4145	0.9627
H5	1.0983	2.0840	3.1765	2.0921		1.7714	4.1966	2.3397
H6	1.0983	2.0840	3.1765	2.0921	1.7714		4.1966	2.3397
H7	3.7256	2.2641	1.0629	4.4145	4.1966	4.1966		5.3328
H8	1.9485	3.1830	4.3134	0.9627	2.3397	2.3397	5.3328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.742	C1	O4	H8	108.184
C2	C1	O4	109.488	C2	C1	H5	108.155
C2	C1	H6	108.155	C2	C3	H7	178.549
O4	C1	H5	111.710	O4	C1	H6	111.710
H5	C1	H6	107.488

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)

using model chemistry: TPSSh/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	0.051
2	C	-0.038
3	C	-0.113
4	O	-0.332
5	H	0.057
6	H	0.057
7	H	0.113
8	H	0.203

	x	y	z	Total
	-1.720	-0.642	0.000	1.836
CHELPG
AIM
ESP

	x	y	z
x	4.816	1.324	0.000
y	1.324	7.813	0.000
z	0.000	0.000	3.868

<r²>	84.403
(<r²>)^1/2	9.187

All results from a given calculation for C3H4O (2-Propyn-1-ol)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)