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	hartrees
Energy at 0K	-153.668128
Energy at 298.15K	-153.672227
Nuclear repulsion energy	69.904768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3652	21.52
2	A'	3182	3153	8.82
3	A'	3115	3086	7.42
4	A'	3079	3051	7.24
5	A'	1656	1641	160.91
6	A'	1396	1383	11.97
7	A'	1330	1318	3.39
8	A'	1285	1273	7.85
9	A'	1095	1085	172.21
10	A'	931	923	6.16
11	A'	473	469	12.28
12	A"	955	947	40.99
13	A"	766	759	66.09
14	A"	691	685	0.41
15	A"	489	484	97.62

Atom	x (Å)	y (Å)
C1	1.221	-0.114
C2	0.000	0.440
O3	-1.202	-0.205
H4	1.370	-1.197
H5	2.106	0.520
H6	-0.153	1.522
H7	-1.029	-1.163

	C1	C2	O3	H4	H5	H6	H7
C1		1.3404	2.4248	1.0936	1.0888	2.1363	2.4829
C2	1.3404		1.3644	2.1348	2.1079	1.0932	1.9052
O3	2.4248	1.3644		2.7574	3.3871	2.0210	0.9739
H4	1.0936	2.1348	2.7574		1.8677	3.1170	2.4001
H5	1.0888	2.1079	3.3871	1.8677		2.4719	3.5588
H6	2.1363	1.0932	2.0210	3.1170	2.4719		2.8250
H7	2.4829	1.9052	0.9739	2.4001	3.5588	2.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.401	C1	C2	H6	122.441
C2	C1	H4	122.263	C2	C1	H5	120.038
C2	O3	H7	107.974	O3	C2	H6	110.158
H4	C1	H5	117.699

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: PBEPBE/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	-0.324
2	C	0.030
3	O	-0.293
4	H	0.103
5	H	0.121
6	H	0.123
7	H	0.240

	x	y	z	Total
	0.358	-0.855	0.000	0.927
CHELPG
AIM
ESP

	x	y	z
x	5.569	-0.269	0.000
y	-0.269	4.168	0.000
z	0.000	0.000	2.203

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

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

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)