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	hartrees
Energy at 0K	-152.990588
Energy at 298.15K	-152.994692
HF Energy	-152.990588
Nuclear repulsion energy	70.326806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3564	20.14
2	A'	3212	3151	3.72
3	A'	3136	3076	5.79
4	A'	3105	3046	7.45
5	A'	1716	1683	162.02
6	A'	1402	1375	15.37
7	A'	1347	1322	0.42
8	A'	1290	1266	5.91
9	A'	1129	1107	181.48
10	A'	940	922	1.41
11	A'	475	466	14.04
12	A"	956	938	32.36
13	A"	758	744	74.69
14	A"	700	687	0.41
15	A"	512	502	117.44

Atom	x (Å)	y (Å)
C1	1.208	-0.127
C2	0.000	0.439
O3	-1.191	-0.189
H4	1.342	-1.216
H5	2.106	0.493
H6	-0.142	1.526
H7	-1.026	-1.156

	C1	C2	O3	H4	H5	H6	H7
C1		1.3342	2.4001	1.0969	1.0914	2.1348	2.4598
C2	1.3342		1.3466	2.1305	2.1070	1.0968	1.8965
O3	2.4001	1.3466		2.7331	3.3673	2.0110	0.9808
H4	1.0969	2.1305	2.7331		1.8719	3.1181	2.3688
H5	1.0914	2.1070	3.3673	1.8719		2.4746	3.5400
H6	2.1348	1.0968	2.0110	3.1181	2.4746		2.8244
H7	2.4598	1.8965	0.9808	2.3688	3.5400	2.8244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.090	C1	C2	H6	122.544
C2	C1	H4	122.106	C2	C1	H5	120.278
C2	O3	H7	108.121	O3	C2	H6	110.365
H4	C1	H5	117.616

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: SVWN/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	-0.448
2	C	0.086
3	O	-0.536
4	H	0.144
5	H	0.168
6	H	0.173
7	H	0.413

	x	y	z	Total
	0.374	-0.939	0.000	1.011
CHELPG
AIM
ESP

	x	y	z
x	5.178	-0.219	0.000
y	-0.219	3.995	0.000
z	0.000	0.000	1.603

<r²>	45.608
(<r²>)^1/2	6.753

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)