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	hartrees
Energy at 0K	-153.634236
Energy at 298.15K	-153.638339
Nuclear repulsion energy	69.929205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3642	19.27
2	A'	3198	3165	6.45
3	A'	3121	3089	6.77
4	A'	3094	3062	6.74
5	A'	1667	1650	145.60
6	A'	1400	1385	12.23
7	A'	1339	1326	0.76
8	A'	1289	1276	6.51
9	A'	1095	1084	154.28
10	A'	935	926	4.22
11	A'	471	466	11.85
12	A"	965	955	26.17
13	A"	767	759	47.56
14	A"	696	689	0.41
15	A"	497	492	93.45

Atom	x (Å)	y (Å)
C1	1.220	-0.115
C2	0.000	0.439
O3	-1.202	-0.203
H4	1.370	-1.198
H5	2.108	0.517
H6	-0.154	1.523
H7	-1.028	-1.161

	C1	C2	O3	H4	H5	H6	H7
C1		1.3400	2.4241	1.0937	1.0894	2.1376	2.4797
C2	1.3400		1.3629	2.1349	2.1090	1.0945	1.9020
O3	2.4241	1.3629		2.7582	3.3872	2.0191	0.9742
H4	1.0937	2.1349	2.7582		1.8671	3.1186	2.3983
H5	1.0894	2.1090	3.3872	1.8671		2.4748	3.5563
H6	2.1376	1.0945	2.0191	3.1186	2.4748		2.8227
H7	2.4797	1.9020	0.9742	2.3983	3.5563	2.8227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.488	C1	C2	H6	122.491
C2	C1	H4	122.293	C2	C1	H5	120.126
C2	O3	H7	107.784	O3	C2	H6	110.021
H4	C1	H5	117.581

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: PBEPBE/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.426
2	C	0.128
3	O	-0.345
4	H	0.101
5	H	0.125
6	H	0.122
7	H	0.296

	x	y	z	Total
	0.276	-0.824	0.000	0.869
CHELPG
AIM
ESP

	x	y	z
x	5.408	-0.198	0.000
y	-0.198	4.155	0.000
z	0.000	0.000	2.118

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)