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	hartrees
Energy at 0K	-29.643551
Energy at 298.15K	-29.647607
Nuclear repulsion energy	39.372051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3648	21.24
2	A'	3246	3134	25.37
3	A'	3200	3090	5.04
4	A'	3151	3043	7.50
5	A'	1707	1648	168.11
6	A'	1430	1381	21.01
7	A'	1338	1292	4.96
8	A'	1286	1242	2.40
9	A'	1115	1077	207.80
10	A'	929	897	6.38
11	A'	469	452	12.75
12	A"	966	933	61.10
13	A"	783	756	94.34
14	A"	685	662	0.18
15	A"	458	442	121.86

Atom	x (Å)	y (Å)
C1	1.237	-0.132
C2	0.000	0.452
O3	-1.216	-0.198
H4	1.373	-1.220
H5	2.128	0.502
H6	-0.145	1.537
H7	-1.045	-1.158

	C1	C2	O3	H4	H5	H6	H7
C1		1.3675	2.4540	1.0968	1.0937	2.1664	2.5019
C2	1.3675		1.3789	2.1634	2.1290	1.0943	1.9192
O3	2.4540	1.3789		2.7838	3.4170	2.0382	0.9754
H4	1.0968	2.1634	2.7838		1.8803	3.1471	2.4187
H5	1.0937	2.1290	3.4170	1.8803		2.4981	3.5811
H6	2.1664	1.0943	2.0382	3.1471	2.4981		2.8406
H7	2.5019	1.9192	0.9754	2.4187	3.5811	2.8406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.637	C1	C2	H6	122.894
C2	C1	H4	122.393	C2	C1	H5	119.346
C2	O3	H7	107.983	O3	C2	H6	110.469
H4	C1	H5	118.261

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3LYP/CEP-31G*

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	-0.501
2	C	-0.160
3	O	-0.348
4	H	0.202
5	H	0.197
6	H	0.238
7	H	0.372

	x	y	z	Total
	0.643	-0.833	0.000	1.052
CHELPG
AIM
ESP

	x	y	z
x	5.463	-0.528	0.000
y	-0.528	3.674	0.000
z	0.000	0.000	2.049

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)