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	hartrees
Energy at 0K	-2689.861276
Energy at 298.15K	-2689.863381
HF Energy	-2689.861276
Nuclear repulsion energy	443.269828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3379	8.05
2	A	1090	1050	114.01
3	A	943	908	27.78
4	A	705	679	48.27
5	A	362	349	77.91
6	A	337	325	22.92
7	A	233	225	0.85
8	A	139	134	13.12
9	B	3508	3379	149.82
10	B	1090	1050	56.35
11	B	1008	971	41.20
12	B	723	696	128.11
13	B	340	328	99.50
14	B	310	298	41.52
15	B	190	183	224.52

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.123
O2	-1.432	-0.096	0.931
O3	1.432	0.096	0.931
O4	0.000	1.288	-1.090
O5	0.000	-1.288	-1.090
H6	0.651	1.999	-0.832
H7	-0.651	-1.999	-0.832

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.6466	1.6466	1.7696	1.7696	2.3090	2.3090
O2	1.6466		2.8696	2.8373	2.7489	3.4401	2.7088
O3	1.6466	2.8696		2.7489	2.8373	2.7088	3.4401
O4	1.7696	2.8373	2.7489		2.5762	0.9980	3.3607
O5	1.7696	2.7489	2.8373	2.5762		3.3607	0.9980
H6	2.3090	3.4401	2.7088	0.9980	3.3607		4.2044
H7	2.3090	2.7088	3.4401	3.3607	0.9980	4.2044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	109.932	Se1	O5	H7	109.932
O2	Se1	O3	121.235	O2	Se1	O4	112.259
O2	Se1	O5	107.100	O3	Se1	O4	107.100
O3	Se1	O5	112.259	O4	Se1	O5	93.424

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

using model chemistry: HSEh1PBE/3-21G

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	1.778
2	O	-0.622
3	O	-0.622
4	O	-0.672
5	O	-0.672
6	H	0.405
7	H	0.405

	x	y	z	Total
	0.000	0.000	-1.107	1.107
CHELPG
AIM
ESP

	x	y	z
x	4.807	0.791	0.000
y	0.791	4.716	0.000
z	0.000	0.000	4.331

<r²>	128.396
(<r²>)^1/2	11.331

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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