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	hartrees
Energy at 0K	-153.792829
Energy at 298.15K	-153.796961
Nuclear repulsion energy	69.126473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3544	20.01
2	A'	3291	3163	21.65
3	A'	3248	3122	3.35
4	A'	3171	3048	5.32
5	A'	1680	1615	144.81
6	A'	1458	1402	13.07
7	A'	1358	1305	3.96
8	A'	1311	1260	3.37
9	A'	1085	1043	199.82
10	A'	945	908	24.77
11	A'	482	464	12.45
12	A"	993	954	46.94
13	A"	907	872	137.45
14	A"	697	670	0.42
15	A"	470	451	163.93

Atom	x (Å)	y (Å)
C1	1.238	-0.082
C2	0.000	0.453
O3	-1.209	-0.243
H4	1.413	-1.156
H5	2.107	0.565
H6	-0.193	1.521
H7	-1.077	-1.215

	C1	C2	O3	H4	H5	H6	H7
C1		1.3483	2.4523	1.0885	1.0842	2.1485	2.5773
C2	1.3483		1.3955	2.1418	2.1104	1.0849	1.9855
O3	2.4523	1.3955		2.7772	3.4139	2.0354	0.9805
H4	1.0885	2.1418	2.7772		1.8561	3.1220	2.4915
H5	1.0842	2.1104	3.4139	1.8561		2.4913	3.6485
H6	2.1485	1.0849	2.0354	3.1220	2.4913		2.8746
H7	2.5773	1.9855	0.9805	2.4915	3.6485	2.8746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.695	C1	C2	H6	123.651
C2	C1	H4	122.674	C2	C1	H5	119.964
C2	O3	H7	112.189	O3	C2	H6	109.654
H4	C1	H5	117.362

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3LYP/LANL2DZ

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	-0.562
2	C	0.001
3	O	-0.452
4	H	0.208
5	H	0.221
6	H	0.231
7	H	0.353

	x	y	z	Total
	1.003	-0.973	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	5.282	-0.313	0.000
y	-0.313	3.620	0.000
z	0.000	0.000	1.573

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)