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	hartrees
Energy at 0K	-152.963721
Energy at 298.15K	-152.967997
HF Energy	-152.963721
Nuclear repulsion energy	71.200080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4159	3770	67.29
2	A'	3389	3072	13.59
3	A'	3351	3037	4.83
4	A'	3287	2980	6.37
5	A'	1839	1667	219.49
6	A'	1572	1425	18.66
7	A'	1449	1313	13.97
8	A'	1430	1296	0.68
9	A'	1220	1105	223.73
10	A'	1040	943	18.31
11	A'	532	482	14.36
12	A"	1118	1013	23.16
13	A"	961	871	92.17
14	A"	784	710	0.55
15	A"	443	402	113.23

Atom	x (Å)	y (Å)
C1	1.197	-0.104
C2	0.000	0.437
O3	-1.176	-0.213
H4	1.346	-1.169
H5	2.066	0.522
H6	-0.146	1.499
H7	-1.045	-1.145

	C1	C2	O3	H4	H5	H6	H7
C1		1.3141	2.3757	1.0750	1.0704	2.0919	2.4716
C2	1.3141		1.3435	2.0954	2.0674	1.0724	1.8954
O3	2.3757	1.3435		2.6968	3.3236	1.9984	0.9407
H4	1.0750	2.0954	2.6968		1.8377	3.0571	2.3906
H5	1.0704	2.0674	3.3236	1.8377		2.4178	3.5285
H6	2.0919	1.0724	1.9984	3.0571	2.4178		2.7926
H7	2.4716	1.8954	0.9407	2.3906	3.5285	2.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.738	C1	C2	H6	122.137
C2	C1	H4	122.267	C2	C1	H5	119.872
C2	O3	H7	110.919	O3	C2	H6	111.125
H4	C1	H5	117.862

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: HF/Def2TZVPP

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	-0.200
2	C	0.181
3	O	-0.391
4	H	0.038
5	H	0.064
6	H	0.085
7	H	0.223

	x	y	z	Total
	0.550	-0.775	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	5.484	-0.477	0.000
y	-0.477	4.026	0.000
z	0.000	0.000	2.990

<r²>	45.213
(<r²>)^1/2	6.724

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)