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	hartrees
Energy at 0K	-266.318943
Energy at 298.15K	-266.312202
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3747	93.02
2	A	3667	3536	245.51
3	A	3361	3241	594.28
4	A	3050	2940	70.97
5	A	1774	1711	336.01
6	A	1626	1567	124.35
7	A	1452	1400	1.58
8	A	1389	1339	15.27
9	A	1213	1170	225.00
10	A	1070	1032	7.21
11	A	930	897	121.32
12	A	702	676	47.93
13	A	616	594	156.31
14	A	370	356	69.90
15	A	276	267	96.92
16	A	214	207	30.15
17	A	193	186	39.17
18	A	174	167	11.96

Atom	x (Å)	y (Å)	z (Å)
H1	0.398	0.965	-0.002
O2	-0.577	1.129	0.006
O3	1.902	-0.001	-0.090
C4	-1.203	-0.038	0.009
O5	-0.673	-1.124	0.003
H6	-2.290	0.100	0.017
H7	2.561	-0.084	0.605
H8	1.329	-0.784	-0.029

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9889	1.7893	1.8891	2.3476	2.8237	2.4788	1.9810
O2	0.9889		2.7260	1.3243	2.2554	1.9982	3.4168	2.7004
O3	1.7893	2.7260		3.1064	2.8106	4.1944	0.9608	0.9720
C4	1.8891	1.3243	3.1064		1.2086	1.0959	3.8107	2.6394
O5	2.3476	2.2554	2.8106	1.2086		2.0284	3.4496	2.0307
H6	2.8237	1.9982	4.1944	1.0959	2.0284		4.8895	3.7254
H7	2.4788	3.4168	0.9608	3.8107	3.4496	4.8895		1.5519
H8	1.9810	2.7004	0.9720	2.6394	2.0307	3.7254	1.5519

Number	Element	Mulliken
1	H	0.338
2	O	-0.472
3	O	-0.443
4	C	0.687
5	O	-0.625
6	H	0.079
7	H	0.144
8	H	0.291

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: B3LYP_cp/6-311+G(3df,2pd)

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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	x	y	z	Total
	0.569	0.282	1.220	1.375
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: B3LYP_cp/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)