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	hartrees
Energy at 0K	-2701.268960
Energy at 298.15K	-2701.271374
HF Energy	-2701.268960
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3592	25.18
2	A	1167	1107	98.28
3	A	995	944	60.68
4	A	718	681	69.69
5	A	367	348	85.97
6	A	328	311	8.09
7	A	264	251	4.83
8	A	172	164	83.58
9	B	3784	3589	230.68
10	B	1205	1143	137.42
11	B	1067	1012	89.55
12	B	733	695	152.77
13	B	367	348	94.46
14	B	335	318	30.78
15	B	291	276	50.26

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.126
O2	0.000	1.426	0.857
O3	0.000	-1.426	0.857
O4	1.336	-0.007	-0.992
O5	-1.336	0.007	-0.992
H6	1.654	-0.920	-1.061
H7	-1.654	0.920	-1.061

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.6020	1.6020	1.7418	1.7418	2.2341	2.2341
O2	1.6020		2.8512	2.6932	2.6857	3.4519	2.5822
O3	1.6020	2.8512		2.6857	2.6932	2.5822	3.4519
O4	1.7418	2.6932	2.6857		2.6721	0.9694	3.1313
O5	1.7418	2.6857	2.6932	2.6721		3.1313	0.9694
H6	2.2341	3.4519	2.5822	0.9694	3.1313		3.7856
H7	2.2341	2.5822	3.4519	3.1313	0.9694	3.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	107.536	Se1	O5	H7	107.536
O2	Se1	O3	125.727	O2	Se1	O4	107.234
O2	Se1	O5	106.798	O3	Se1	O4	106.798
O3	Se1	O5	107.234	O4	Se1	O5	100.180

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

using model chemistry: wB97X-D/6-31G*

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	1.442
2	O	-0.542
3	O	-0.542
4	O	-0.637
5	O	-0.637
6	H	0.457
7	H	0.457

	x	y	z	Total
	0.000	0.000	-2.360	2.360
CHELPG
AIM
ESP

	x	y	z
x	4.706	-0.391	0.000
y	-0.391	5.472	0.000
z	0.000	0.000	4.567

<r²>	123.274
(<r²>)^1/2	11.103

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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