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	hartrees
Energy at 0K	-153.884687
Energy at 298.15K	-153.888838
HF Energy	-153.884687
Nuclear repulsion energy	70.392286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3656	35.83
2	A'	3246	3124	7.55
3	A'	3191	3071	5.15
4	A'	3147	3029	5.40
5	A'	1700	1636	172.04
6	A'	1452	1398	14.23
7	A'	1354	1303	7.67
8	A'	1328	1278	2.96
9	A'	1121	1079	188.23
10	A'	964	927	14.74
11	A'	492	474	12.56
12	A"	997	960	32.32
13	A"	838	806	67.91
14	A"	714	688	1.52
15	A"	466	448	95.82

Atom	x (Å)	y (Å)
C1	1.212	-0.105
C2	0.000	0.439
O3	-1.191	-0.212
H4	1.366	-1.178
H5	2.089	0.524
H6	-0.153	1.511
H7	-1.049	-1.164

	C1	C2	O3	H4	H5	H6	H7
C1		1.3290	2.4055	1.0834	1.0790	2.1158	2.4970
C2	1.3290		1.3573	2.1165	2.0904	1.0826	1.9161
O3	2.4055	1.3573		2.7326	3.3611	2.0115	0.9624
H4	1.0834	2.1165	2.7326		1.8492	3.0880	2.4147
H5	1.0790	2.0904	3.3611	1.8492		2.4494	3.5631
H6	2.1158	1.0826	2.0115	3.0880	2.4494		2.8211
H7	2.4970	1.9161	0.9624	2.4147	3.5631	2.8211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.131	C1	C2	H6	122.320
C2	C1	H4	122.319	C2	C1	H5	120.125
C2	O3	H7	110.214	O3	C2	H6	110.549
H4	C1	H5	117.556

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3LYP/Def2TZVPP

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	-0.263
2	C	0.081
3	O	-0.297
4	H	0.071
5	H	0.093
6	H	0.115
7	H	0.199

	x	y	z	Total
	0.492	-0.811	0.000	0.948
CHELPG
AIM
ESP

	x	y	z
x	5.853	-0.316	0.000
y	-0.316	4.333	0.000
z	0.000	0.000	3.072

<r²>	46.006
(<r²>)^1/2	6.783

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)