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	hartrees
Energy at 0K	-153.637660
Energy at 298.15K	-153.641729
Nuclear repulsion energy	69.667565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3644	26.28
2	A'	3202	3165	6.62
3	A'	3141	3106	5.38
4	A'	3098	3063	6.23
5	A'	1655	1636	180.96
6	A'	1399	1383	14.14
7	A'	1318	1303	10.20
8	A'	1276	1262	1.67
9	A'	1090	1077	185.66
10	A'	929	919	6.63
11	A'	473	468	12.22
12	A"	949	938	46.55
13	A"	774	765	77.14
14	A"	683	676	2.01
15	A"	470	465	102.07

Atom	x (Å)	y (Å)
C1	1.225	-0.114
C2	0.000	0.444
O3	-1.205	-0.208
H4	1.378	-1.198
H5	2.110	0.523
H6	-0.158	1.527
H7	-1.042	-1.171

	C1	C2	O3	H4	H5	H6	H7
C1		1.3458	2.4311	1.0952	1.0909	2.1454	2.5014
C2	1.3458		1.3694	2.1435	2.1118	1.0943	1.9220
O3	2.4311	1.3694		2.7658	3.3945	2.0258	0.9770
H4	1.0952	2.1435	2.7658		1.8709	3.1278	2.4201
H5	1.0909	2.1118	3.3945	1.8709		2.4801	3.5790
H6	2.1454	1.0943	2.0258	3.1278	2.4801		2.8391
H7	2.5014	1.9220	0.9770	2.4201	3.5790	2.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.112	C1	C2	H6	122.766
C2	C1	H4	122.511	C2	C1	H5	119.789
C2	O3	H7	108.843	O3	C2	H6	110.122
H4	C1	H5	117.701

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: PBEPBE/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.340
2	C	-0.031
3	O	-0.419
4	H	0.137
5	H	0.158
6	H	0.155
7	H	0.339

	x	y	z	Total
	0.547	-0.881	0.000	1.037
CHELPG
AIM
ESP

	x	y	z
x	6.156	-0.378	0.000
y	-0.378	4.317	0.000
z	0.000	0.000	3.295

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)