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	hartrees
Energy at 0K	-153.631553
Energy at 298.15K	-153.635647
Nuclear repulsion energy	69.669550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3606	20.13
2	A'	3196	3177	6.52
3	A'	3117	3099	6.86
4	A'	3083	3065	7.09
5	A'	1669	1659	159.58
6	A'	1376	1368	12.88
7	A'	1329	1321	1.96
8	A'	1275	1268	6.32
9	A'	1097	1091	160.63
10	A'	929	923	3.37
11	A'	468	465	12.07
12	A"	952	946	32.00
13	A"	753	749	50.63
14	A"	690	686	0.22
15	A"	501	498	93.14

Atom	x (Å)	y (Å)
C1	1.224	-0.121
C2	0.000	0.439
O3	-1.207	-0.197
H4	1.367	-1.214
H5	2.118	0.515
H6	-0.149	1.531
H7	-1.030	-1.162

	C1	C2	O3	H4	H5	H6	H7
C1		1.3465	2.4321	1.1019	1.0972	2.1485	2.4832
C2	1.3465		1.3643	2.1451	2.1196	1.1022	1.9038
O3	2.4321	1.3643		2.7670	3.4003	2.0268	0.9802
H4	1.1019	2.1451	2.7670		1.8850	3.1358	2.3978
H5	1.0972	2.1196	3.4003	1.8850		2.4843	3.5672
H6	2.1485	1.1022	2.0268	3.1358	2.4843		2.8337
H7	2.4832	1.9038	0.9802	2.3978	3.5672	2.8337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.583	C1	C2	H6	122.350
C2	C1	H4	122.033	C2	C1	H5	119.964
C2	O3	H7	107.462	O3	C2	H6	110.067
H4	C1	H5	118.003

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: PBEPBE/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	-0.098
2	C	0.030
3	O	-0.148
4	H	0.013
5	H	0.033
6	H	0.024
7	H	0.147

	x	y	z	Total
	0.183	-0.854	0.000	0.874
CHELPG
AIM
ESP

	x	y	z
x	5.462	-0.247	0.000
y	-0.247	4.182	0.000
z	0.000	0.000	1.882

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)