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	hartrees
Energy at 0K	-152.908347
Energy at 298.15K	-152.912640
Nuclear repulsion energy	70.876713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4132	3752	65.67
2	A'	3411	3097	13.46
3	A'	3371	3061	6.35
4	A'	3303	2999	6.52
5	A'	1863	1692	216.52
6	A'	1555	1412	20.56
7	A'	1450	1317	4.76
8	A'	1425	1294	4.15
9	A'	1228	1115	226.01
10	A'	1037	942	13.74
11	A'	528	480	14.77
12	A"	1112	1010	19.77
13	A"	940	853	82.88
14	A"	781	709	0.09
15	A"	469	426	126.07

Atom	x (Å)	y (Å)
C1	1.203	-0.112
C2	0.000	0.436
O3	-1.183	-0.205
H4	1.349	-1.187
H5	2.081	0.517
H6	-0.142	1.508
H7	-1.044	-1.142

	C1	C2	O3	H4	H5	H6	H7
C1		1.3219	2.3878	1.0846	1.0802	2.1058	2.4720
C2	1.3219		1.3450	2.1098	2.0827	1.0821	1.8915
O3	2.3878	1.3450		2.7154	3.3428	2.0046	0.9470
H4	1.0846	2.1098	2.7154		1.8547	3.0798	2.3934
H5	1.0802	2.0827	3.3428	1.8547		2.4338	3.5383
H6	2.1058	1.0821	2.0046	3.0798	2.4338		2.7994
H7	2.4720	1.8915	0.9470	2.3934	3.5383	2.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.098	C1	C2	H6	122.000
C2	C1	H4	122.189	C2	C1	H5	119.899
C2	O3	H7	110.014	O3	C2	H6	110.903
H4	C1	H5	117.912

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: HF/cc-pVDZ

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	-0.151
2	C	0.139
3	O	-0.280
4	H	0.032
5	H	0.050
6	H	0.049
7	H	0.161

	x	y	z	Total
	0.510	-0.755	0.000	0.911
CHELPG
AIM
ESP

	x	y	z
x	5.060	-0.465	0.000
y	-0.465	3.763	0.000
z	0.000	0.000	1.810

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)