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	hartrees
Energy at 0K	-2697.603086
Energy at 298.15K	-2697.605254
HF Energy	-2697.603086
Nuclear repulsion energy	441.070876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3954	3570	94.38
2	A	1076	972	48.91
3	A	788	712	97.05
4	A	705	636	18.49
5	A	368	332	233.75
6	A	307	278	12.55
7	A	261	236	3.35
8	A	208	188	100.23
9	B	3950	3566	385.17
10	B	1103	996	95.99
11	B	817	737	1.01
12	B	760	686	169.81
13	B	322	291	173.53
14	B	317	286	69.19
15	B	221	200	81.53

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.127
O2	0.000	1.491	0.900
O3	0.000	-1.491	0.900
O4	1.329	-0.001	-1.016
O5	-1.329	0.001	-1.016
H6	1.704	-0.855	-1.238
H7	-1.704	0.855	-1.238

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.6792	1.6792	1.7530	1.7530	2.3444	2.3444
O2	1.6792		2.9814	2.7682	2.7674	3.6020	2.8069
O3	1.6792	2.9814		2.7674	2.7682	2.8069	3.6020
O4	1.7530	2.7682	2.7674		2.6571	0.9585	3.1583
O5	1.7530	2.7674	2.7682	2.6571		3.1583	0.9585
H6	2.3444	3.6020	2.8069	0.9585	3.1583		3.8120
H7	2.3444	2.8069	3.6020	3.1583	0.9585	3.8120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	116.598	Se1	O5	H7	116.598
O2	Se1	O3	125.181	O2	Se1	O4	107.500
O2	Se1	O5	107.454	O3	Se1	O4	107.454
O3	Se1	O5	107.500	O4	Se1	O5	98.556

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

using model chemistry: HF/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	2.321
2	O	-0.761
3	O	-0.761
4	O	-0.884
5	O	-0.884
6	H	0.484
7	H	0.484

	x	y	z	Total
	0.000	0.000	-3.173	3.173
CHELPG
AIM
ESP

	x	y	z
x	4.161	-0.388	0.000
y	-0.388	5.639	0.000
z	0.000	0.000	4.372

<r²>	131.002
(<r²>)^1/2	11.446

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

using model chemistry: HF/6-31G

States and conformations

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