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	hartrees
Energy at 0K	-2703.647579
Energy at 298.15K	-2703.650174
HF Energy	-2703.647579
Nuclear repulsion energy	458.212409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3638	41.40
2	A	1095	1047	95.82
3	A	1018	973	55.27
4	A	763	729	76.94
5	A	384	367	76.35
6	A	342	327	9.83
7	A	282	269	3.52
8	A	186	178	84.29
9	B	3802	3634	302.51
10	B	1148	1097	164.49
11	B	1077	1030	79.09
12	B	769	735	160.13
13	B	387	369	80.80
14	B	355	339	37.45
15	B	284	272	48.05

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.124
O2	0.000	1.406	0.851
O3	0.000	-1.406	0.851
O4	1.324	0.006	-0.978
O5	-1.324	-0.006	-0.978
H6	1.637	-0.902	-1.096
H7	-1.637	0.902	-1.096

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.5829	1.5829	1.7227	1.7227	2.2319	2.2319
O2	1.5829		2.8128	2.6564	2.6629	3.4347	2.5925
O3	1.5829	2.8128		2.6629	2.6564	2.5925	3.4347
O4	1.7227	2.6564	2.6629		2.6484	0.9679	3.0959
O5	1.7227	2.6629	2.6564	2.6484		3.0959	0.9679
H6	2.2319	3.4347	2.5925	0.9679	3.0959		3.7380
H7	2.2319	2.5925	3.4347	3.0959	0.9679	3.7380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	108.842	Se1	O5	H7	108.842
O2	Se1	O3	125.370	O2	Se1	O4	106.879
O2	Se1	O5	107.258	O3	Se1	O4	107.258
O3	Se1	O5	106.879	O4	Se1	O5	100.472

All results from a given calculation for H₂SeO₄ (Selenic acid)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	Se	1.968
2	O	-0.736
3	O	-0.736
4	O	-0.526
5	O	-0.526
6	H	0.278
7	H	0.278

	x	y	z	Total
	0.000	0.000	-2.873	2.873
CHELPG
AIM
ESP

	x	y	z
x	5.976	-0.264	0.000
y	-0.264	6.557	0.000
z	0.000	0.000	5.916

<r²>	122.051
(<r²>)^1/2	11.048

All results from a given calculation for H2SeO4 (Selenic acid)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂SeO₄ (Selenic acid)