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	hartrees
Energy at 0K	-153.797079
Energy at 298.15K	-153.801243
Nuclear repulsion energy	70.431416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3694	33.71
2	A'	3253	3133	8.46
3	A'	3193	3075	6.99
4	A'	3150	3033	6.41
5	A'	1714	1650	175.36
6	A'	1442	1389	13.42
7	A'	1363	1313	5.58
8	A'	1325	1276	5.90
9	A'	1134	1093	193.92
10	A'	963	927	6.97
11	A'	489	471	12.99
12	A"	1001	964	35.74
13	A"	820	790	76.69
14	A"	717	691	0.32
15	A"	481	464	107.28

Atom	x (Å)	y (Å)
C1	1.211	-0.113
C2	0.000	0.438
O3	-1.192	-0.204
H4	1.360	-1.189
H5	2.091	0.516
H6	-0.148	1.513
H7	-1.033	-1.154

	C1	C2	O3	H4	H5	H6	H7
C1		1.3306	2.4051	1.0863	1.0817	2.1196	2.4742
C2	1.3306		1.3540	2.1203	2.0929	1.0855	1.8977
O3	2.4051	1.3540		2.7353	3.3616	2.0097	0.9628
H4	1.0863	2.1203	2.7353		1.8552	3.0945	2.3934
H5	1.0817	2.0929	3.3616	1.8552		2.4518	3.5429
H6	2.1196	1.0855	2.0097	3.0945	2.4518		2.8100
H7	2.4742	1.8977	0.9628	2.3934	3.5429	2.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.242	C1	C2	H6	122.307
C2	C1	H4	122.310	C2	C1	H5	120.011
C2	O3	H7	108.815	O3	C2	H6	110.451
H4	C1	H5	117.679

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3PW91/6-311G**

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	-0.343
2	C	0.056
3	O	-0.330
4	H	0.111
5	H	0.128
6	H	0.128
7	H	0.250

	x	y	z	Total
	0.450	-0.845	0.000	0.958
CHELPG
AIM
ESP

	x	y	z
x	5.374	-0.329	0.000
y	-0.329	3.983	0.000
z	0.000	0.000	2.170

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)