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	hartrees
Energy at 0K	-153.712193
Energy at 298.15K	-153.716291
HF Energy	-153.712193
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3566	14.05
2	A'	3210	3147	15.21
3	A'	3152	3090	11.23
4	A'	3110	3049	9.64
5	A'	1685	1652	145.11
6	A'	1441	1413	16.07
7	A'	1355	1328	1.28
8	A'	1316	1290	8.23
9	A'	1109	1088	165.60
10	A'	947	929	9.39
11	A'	483	474	12.02
12	A"	965	946	31.73
13	A"	760	745	59.02
14	A"	694	680	0.03
15	A"	492	482	116.51

Atom	x (Å)	y (Å)
C1	1.223	-0.111
C2	0.000	0.442
O3	-1.204	-0.208
H4	1.376	-1.192
H5	2.107	0.523
H6	-0.160	1.521
H7	-1.028	-1.168

	C1	C2	O3	H4	H5	H6	H7
C1		1.3420	2.4292	1.0922	1.0877	2.1389	2.4867
C2	1.3420		1.3685	2.1365	2.1087	1.0909	1.9100
O3	2.4292	1.3685		2.7619	3.3912	2.0201	0.9759
H4	1.0922	2.1365	2.7619		1.8641	3.1179	2.4043
H5	1.0877	2.1087	3.3912	1.8641		2.4772	3.5618
H6	2.1389	1.0909	2.0201	3.1179	2.4772		2.8256
H7	2.4867	1.9100	0.9759	2.4043	3.5618	2.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.659	C1	C2	H6	122.514
C2	C1	H4	122.444	C2	C1	H5	120.292
C2	O3	H7	108.651	O3	C2	H6	109.826
H4	C1	H5	117.264

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B97D3/6-31G*

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	-0.411
2	C	0.135
3	O	-0.558
4	H	0.130
5	H	0.150
6	H	0.154
7	H	0.399

	x	y	z	Total
	0.450	-0.868	0.000	0.978
CHELPG
AIM
ESP

	x	y	z
x	5.243	-0.230	0.000
y	-0.230	3.926	0.000
z	0.000	0.000	1.603

<r²>	46.194
(<r²>)^1/2	6.797

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)