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	hartrees
Energy at 0K	-191.025179
Energy at 298.15K	-191.027920
Nuclear repulsion energy	31.329191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3875	3759	97.19
2	A	3683	3572	270.81
3	A	2990	2900	66.95
4	A	2916	2829	64.83
5	A	1797	1743	104.29
6	A	1645	1595	79.47
7	A	1529	1483	22.99
8	A	1271	1233	9.78
9	A	1209	1173	5.92
10	A	516	501	80.32
11	A	363	352	105.15
12	A	179	174	29.67
13	A	163	158	0.06
14	A	64	62	38.23
15	A	41	39	133.05

Atom	x (Å)	y (Å)	z (Å)
H1	1.075	-0.366	0.000
O2	1.868	0.191	0.000
O3	-0.886	-0.661	-0.000
H4	2.612	-0.415	0.000
C5	-1.383	0.436	-0.000
H6	-0.766	1.350	-0.000
H7	-2.478	0.570	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9693	1.9826	1.5386	2.5852	2.5172	3.6738
O2	0.9693		2.8825	0.9606	3.2596	2.8777	4.3619
O3	1.9826	2.8825		3.5070	1.2047	2.0149	2.0125
H4	1.5386	0.9606	3.5070		4.0850	3.8123	5.1847
C5	2.5852	3.2596	1.2047	4.0850		1.1024	1.1032
H6	2.5172	2.8777	2.0149	3.8123	1.1024		1.8808
H7	3.6738	4.3619	2.0125	5.1847	1.1032	1.8808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.726	H1	O3	C5	105.805
O2	H1	O3	153.437	O3	C5	H6	121.646
O3	C5	H7	121.324	H6	C5	H7	117.030

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)

using model chemistry: B3LYPultrafine_cp_opt/aug-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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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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.592	0.456	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	2.821	-0.246	0.000
y	-0.246	3.253	0.000
z	0.000	0.000	1.941

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OH2CO (water formaldehyde dimer)

using model chemistry: B3LYPultrafine_cp_opt/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)