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	hartrees
Energy at 0K	-152.901819
Energy at 298.15K	-152.906013
Nuclear repulsion energy	69.565901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3395	8.35
2	A'	3276	3143	8.41
3	A'	3221	3090	5.26
4	A'	3178	3049	5.01
5	A'	1707	1638	116.43
6	A'	1494	1433	13.13
7	A'	1395	1338	1.57
8	A'	1362	1306	10.88
9	A'	1100	1056	160.63
10	A'	972	932	27.25
11	A'	488	468	13.55
12	A"	1028	987	31.07
13	A"	879	843	121.09
14	A"	714	685	0.02
15	A"	508	487	149.33

Atom	x (Å)	y (Å)
C1	1.229	-0.076
C2	0.000	0.438
O3	-1.207	-0.237
H4	1.417	-1.146
H5	2.091	0.579
H6	-0.178	1.508
H7	-1.046	-1.216

	C1	C2	O3	H4	H5	H6	H7
C1		1.3323	2.4418	1.0865	1.0825	2.1187	2.5450
C2	1.3323		1.3836	2.1256	2.0961	1.0842	1.9576
O3	2.4418	1.3836		2.7772	3.3981	2.0260	0.9920
H4	1.0865	2.1256	2.7772		1.8517	3.0964	2.4641
H5	1.0825	2.0961	3.3981	1.8517		2.4526	3.6146
H6	2.1187	1.0842	2.0260	3.0964	2.4526		2.8589
H7	2.5450	1.9576	0.9920	2.4641	3.6146	2.8589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.061	C1	C2	H6	122.174
C2	C1	H4	122.663	C2	C1	H5	120.102
C2	O3	H7	109.883	O3	C2	H6	109.765
H4	C1	H5	117.235

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3PW91/3-21G*

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	-0.511
2	C	0.056
3	O	-0.564
4	H	0.195
5	H	0.214
6	H	0.242
7	H	0.367

	x	y	z	Total
	0.625	-0.975	0.000	1.158
CHELPG
AIM
ESP

	x	y	z
x	4.871	-0.136	0.000
y	-0.136	3.614	0.000
z	0.000	0.000	1.046

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)