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	hartrees
Energy at 0K	-153.881377
Energy at 298.15K	-153.885531
Nuclear repulsion energy	70.367131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3661	37.82
2	A'	3241	3135	6.70
3	A'	3189	3085	3.99
4	A'	3143	3041	5.35
5	A'	1695	1640	176.83
6	A'	1450	1403	15.07
7	A'	1350	1306	9.06
8	A'	1323	1280	1.78
9	A'	1117	1081	186.47
10	A'	961	929	16.23
11	A'	491	475	11.99
12	A"	1000	967	31.26
13	A"	842	815	66.97
14	A"	713	690	2.20
15	A"	460	445	90.53

Atom	x (Å)	y (Å)
C1	1.212	-0.101
C2	0.000	0.441
O3	-1.191	-0.218
H4	1.367	-1.172
H5	2.084	0.534
H6	-0.160	1.511
H7	-1.036	-1.170

	C1	C2	O3	H4	H5	H6	H7
C1		1.3276	2.4056	1.0829	1.0786	2.1164	2.4893
C2	1.3276		1.3613	2.1146	2.0864	1.0817	1.9158
O3	2.4056	1.3613		2.7295	3.3604	2.0136	0.9644
H4	1.0829	2.1146	2.7295		1.8510	3.0872	2.4025
H5	1.0786	2.0864	3.3604	1.8510		2.4476	3.5552
H6	2.1164	1.0817	2.0136	3.0872	2.4476		2.8210
H7	2.4893	1.9158	0.9644	2.4025	3.5552	2.8210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.922	C1	C2	H6	122.580
C2	C1	H4	122.301	C2	C1	H5	119.884
C2	O3	H7	109.741	O3	C2	H6	110.498
H4	C1	H5	117.814

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.705
2	C	-0.220
3	O	-0.391
4	H	0.357
5	H	0.252
6	H	0.572
7	H	0.135

	x	y	z	Total
	0.539	-0.807	0.000	0.971
CHELPG
AIM
ESP

	x	y	z
x	6.228	-0.234	0.000
y	-0.234	4.721	0.000
z	0.000	0.000	3.799

<r²>	46.108
(<r²>)^1/2	6.790

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)