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	hartrees
Energy at 0K	-152.924937
Energy at 298.15K	-152.929233
Nuclear repulsion energy	71.084467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4157	3760	42.14
2	A'	3401	3076	26.77
3	A'	3375	3052	3.87
4	A'	3297	2982	9.09
5	A'	1855	1678	219.75
6	A'	1584	1433	22.85
7	A'	1457	1317	6.40
8	A'	1442	1304	7.03
9	A'	1235	1117	240.15
10	A'	1042	942	16.69
11	A'	532	481	16.14
12	A"	1119	1012	24.61
13	A"	948	858	103.03
14	A"	785	710	0.17
15	A"	471	426	147.97

Atom	x (Å)	y (Å)
C1	1.201	-0.106
C2	0.000	0.436
O3	-1.179	-0.210
H4	1.353	-1.173
H5	2.073	0.518
H6	-0.150	1.499
H7	-1.052	-1.142

	C1	C2	O3	H4	H5	H6	H7
C1		1.3177	2.3818	1.0775	1.0728	2.0985	2.4801
C2	1.3177		1.3440	2.1021	2.0749	1.0738	1.8970
O3	2.3818	1.3440		2.7084	3.3324	1.9945	0.9409
H4	1.0775	2.1021	2.7084		1.8382	3.0660	2.4055
H5	1.0728	2.0749	3.3324	1.8382		2.4306	3.5394
H6	2.0985	1.0738	1.9945	3.0660	2.4306		2.7913
H7	2.4801	1.8970	0.9409	2.4055	3.5394	2.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.977	C1	C2	H6	122.355
C2	C1	H4	122.404	C2	C1	H5	120.108
C2	O3	H7	111.017	O3	C2	H6	110.668
H4	C1	H5	117.488

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: HF/6-311G*

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	-0.599
2	C	0.119
3	O	-0.624
4	H	0.215
5	H	0.226
6	H	0.235
7	H	0.428

	x	y	z	Total
	0.658	-0.849	0.000	1.074
CHELPG
AIM
ESP

	x	y	z
x	5.043	-0.475	0.000
y	-0.475	3.691	0.000
z	0.000	0.000	2.003

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)