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	hartrees
Energy at 0K	-153.877844
Energy at 298.15K	-153.882001
HF Energy	-153.877844
Nuclear repulsion energy	70.395595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3662	33.33
2	A'	3241	3133	8.40
3	A'	3183	3077	5.79
4	A'	3142	3038	5.72
5	A'	1701	1645	167.79
6	A'	1452	1403	14.38
7	A'	1355	1310	5.46
8	A'	1330	1285	4.44
9	A'	1120	1083	185.26
10	A'	963	931	13.22
11	A'	492	476	12.65
12	A"	998	965	29.53
13	A"	835	807	68.16
14	A"	716	692	0.77
15	A"	464	448	95.78

Atom	x (Å)	y (Å)
C1	1.212	-0.102
C2	0.000	0.440
O3	-1.191	-0.216
H4	1.365	-1.174
H5	2.086	0.530
H6	-0.157	1.511
H7	-1.033	-1.167

	C1	C2	O3	H4	H5	H6	H7
C1		1.3275	2.4059	1.0830	1.0787	2.1155	2.4842
C2	1.3275		1.3599	2.1140	2.0876	1.0821	1.9100
O3	2.4059	1.3599		2.7303	3.3609	2.0122	0.9642
H4	1.0830	2.1140	2.7303		1.8506	3.0864	2.3978
H5	1.0787	2.0876	3.3609	1.8506		2.4478	3.5502
H6	2.1155	1.0821	2.0122	3.0864	2.4478		2.8168
H7	2.4842	1.9100	0.9642	2.3978	3.5502	2.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.074	C1	C2	H6	122.466
C2	C1	H4	122.240	C2	C1	H5	120.004
C2	O3	H7	109.353	O3	C2	H6	110.460
H4	C1	H5	117.757

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3LYPultrafine/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	-0.339
2	C	0.065
3	O	-0.277
4	H	0.095
5	H	0.111
6	H	0.133
7	H	0.211

	x	y	z	Total
	0.452	-0.803	0.000	0.921
CHELPG
AIM
ESP

	x	y	z
x	5.696	-0.292	0.001
y	-0.292	4.282	0.001
z	0.001	0.001	2.675

<r²>	45.917
(<r²>)^1/2	6.776

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)