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	hartrees
Energy at 0K	-153.847582
Energy at 298.15K	-153.851744
Nuclear repulsion energy	70.265331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3634	17.13
2	A'	3236	3127	15.70
3	A'	3190	3083	7.91
4	A'	3137	3031	8.16
5	A'	1709	1651	171.51
6	A'	1461	1412	16.00
7	A'	1365	1319	2.77
8	A'	1337	1292	10.13
9	A'	1136	1097	195.76
10	A'	966	933	12.19
11	A'	493	476	13.73
12	A"	995	962	38.87
13	A"	811	784	79.36
14	A"	715	691	0.11
15	A"	491	474	121.00

Atom	x (Å)	y (Å)
C1	1.215	-0.105
C2	0.000	0.439
O3	-1.194	-0.212
H4	1.373	-1.180
H5	2.094	0.526
H6	-0.161	1.511
H7	-1.044	-1.166

	C1	C2	O3	H4	H5	H6	H7
C1		1.3311	2.4114	1.0867	1.0819	2.1231	2.4953
C2	1.3311		1.3595	2.1225	2.0958	1.0849	1.9139
O3	2.4114	1.3595		2.7435	3.3697	2.0087	0.9659
H4	1.0867	2.1225	2.7435		1.8522	3.0982	2.4165
H5	1.0819	2.0958	3.3697	1.8522		2.4613	3.5645
H6	2.1231	1.0849	2.0087	3.0982	2.4613		2.8187
H7	2.4953	1.9139	0.9659	2.4165	3.5645	2.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.329	C1	C2	H6	122.659
C2	C1	H4	122.453	C2	C1	H5	120.228
C2	O3	H7	109.610	O3	C2	H6	110.013
H4	C1	H5	117.319

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3LYP/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	-0.536
2	C	0.041
3	O	-0.511
4	H	0.194
5	H	0.208
6	H	0.214
7	H	0.391

	x	y	z	Total
	0.518	-0.908	0.000	1.046
CHELPG
AIM
ESP

	x	y	z
x	5.343	-0.299	0.000
y	-0.299	3.965	0.000
z	0.000	0.000	2.058

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)