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	hartrees
Energy at 0K	-153.786517
Energy at 298.15K	-153.790623
HF Energy	-153.786517
Nuclear repulsion energy	70.047729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3648	27.03
2	A'	3194	3145	9.78
3	A'	3135	3087	6.18
4	A'	3094	3047	6.15
5	A'	1651	1626	168.46
6	A'	1418	1396	14.13
7	A'	1326	1306	7.88
8	A'	1298	1279	3.82
9	A'	1088	1071	170.72
10	A'	937	922	17.01
11	A'	481	474	11.26
12	A"	964	949	35.92
13	A"	792	780	59.26
14	A"	693	682	2.65
15	A"	466	459	83.53

Atom	x (Å)	y (Å)
C1	1.218	-0.104
C2	0.000	0.443
O3	-1.198	-0.216
H4	1.371	-1.181
H5	2.095	0.532
H6	-0.160	1.518
H7	-1.030	-1.170

	C1	C2	O3	H4	H5	H6	H7
C1		1.3353	2.4182	1.0874	1.0831	2.1283	2.4879
C2	1.3353		1.3673	2.1254	2.0964	1.0865	1.9139
O3	2.4182	1.3673		2.7439	3.3762	2.0209	0.9682
H4	1.0874	2.1254	2.7439		1.8593	3.1027	2.4013
H5	1.0831	2.0964	3.3762	1.8593		2.4607	3.5581
H6	2.1283	1.0865	2.0209	3.1027	2.4607		2.8250
H7	2.4879	1.9139	0.9682	2.4013	3.5581	2.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.963	C1	C2	H6	122.670
C2	C1	H4	122.298	C2	C1	H5	119.832
C2	O3	H7	108.871	O3	C2	H6	110.367
H4	C1	H5	117.870

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B97D3/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	-0.605
2	C	-0.132
3	O	-0.371
4	H	0.308
5	H	0.176
6	H	0.491
7	H	0.133

	x	y	z	Total
	0.461	-0.806	0.000	0.928
CHELPG
AIM
ESP

	x	y	z
x	6.438	-0.226	0.002
y	-0.226	4.873	-0.001
z	0.002	-0.001	3.910

<r²>	46.361
(<r²>)^1/2	6.809

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)