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	hartrees
Energy at 0K	-2668.084649
Energy at 298.15K	-2668.085637
HF Energy	-2668.084649
Nuclear repulsion energy	418.827897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3564	3192	6.74
2	A	1167	1045	21.18
3	A	785	703	17.30
4	A	557	498	18.63
5	A	367	329	51.01
6	A	169	152	4.36
7	A	133	119	7.43
8	A	103	93	0.53
9	B	3565	3193	35.37
10	B	1193	1068	44.66
11	B	875	784	13.87
12	B	583	522	56.57
13	B	367	329	40.56
14	B	215	193	4.16
15	B	177	159	20.50

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.184
O2	0.000	1.610	0.763
O3	0.000	-1.610	0.763
O4	1.495	-0.120	-1.041
O5	-1.495	0.120	-1.041
H6	1.645	-1.143	-0.901
H7	-1.645	1.143	-0.901

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.7105	1.7105	1.9369	1.9369	2.2780	2.2780
O2	1.7105		3.2193	2.9123	2.7765	3.6124	2.3859
O3	1.7105	3.2193		2.7765	2.9123	2.3859	3.6124
O4	1.9369	2.9123	2.7765		3.0000	1.0431	3.3874
O5	1.9369	2.7765	2.9123	3.0000		3.3874	1.0431
H6	2.2780	3.6124	2.3859	1.0431	3.3874		4.0058
H7	2.2780	2.3859	3.6124	3.3874	1.0431	4.0058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	94.967	Se1	O5	H7	94.967
O2	Se1	O3	140.461	O2	Se1	O4	105.799
O2	Se1	O5	98.959	O3	Se1	O4	98.959
O3	Se1	O5	105.799	O4	Se1	O5	101.505

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

using model chemistry: LSDA/STO-3G

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	0.782
2	O	-0.291
3	O	-0.291
4	O	-0.262
5	O	-0.262
6	H	0.162
7	H	0.162

	x	y	z	Total
	0.000	0.000	-0.191	0.191
CHELPG
AIM
ESP

	x	y	z
x	3.875	-0.931	0.000
y	-0.931	5.024	0.000
z	0.000	0.000	2.912

<r²>	138.209
(<r²>)^1/2	11.756

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

using model chemistry: LSDA/STO-3G

States and conformations

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