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	hartrees
Energy at 0K	-29.602187
Energy at 298.15K	-29.606252
Nuclear repulsion energy	38.960996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3571	15.33
2	A'	3267	3164	37.35
3	A'	3226	3124	0.89
4	A'	3159	3059	6.85
5	A'	1674	1621	133.34
6	A'	1435	1389	14.59
7	A'	1335	1292	2.95
8	A'	1274	1234	1.32
9	A'	1066	1032	206.35
10	A'	923	894	19.00
11	A'	465	450	14.11
12	A"	972	941	73.30
13	A"	861	834	118.10
14	A"	676	655	0.81
15	A"	449	435	161.75

Atom	x (Å)	y (Å)
C1	1.252	-0.097
C2	0.000	0.463
O3	-1.223	-0.237
H4	1.417	-1.180
H5	2.130	0.554
H6	-0.189	1.537
H7	-1.082	-1.211

	C1	C2	O3	H4	H5	H6	H7
C1		1.3713	2.4792	1.0956	1.0931	2.1791	2.5864
C2	1.3713		1.4091	2.1693	2.1321	1.0913	1.9933
O3	2.4792	1.4091		2.8036	3.4454	2.0534	0.9849
H4	1.0956	2.1693	2.8036		1.8751	3.1567	2.4990
H5	1.0931	2.1321	3.4454	1.8751		2.5195	3.6653
H6	2.1791	1.0913	2.0534	3.1567	2.5195		2.8902
H7	2.5864	1.9933	0.9849	2.4990	3.6653	2.8902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.161	C1	C2	H6	124.078
C2	C1	H4	122.735	C2	C1	H5	119.373
C2	O3	H7	111.507	O3	C2	H6	109.761
H4	C1	H5	117.892

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	-0.444
2	C	-0.131
3	O	-0.361
4	H	0.189
5	H	0.180
6	H	0.234
7	H	0.332

	x	y	z	Total
	1.121	-0.929	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	5.484	-0.435	0.000
y	-0.435	3.607	0.000
z	0.000	0.000	1.806

<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)