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	hartrees
Energy at 0K	-2703.074995
Energy at 298.15K	-2703.077128
HF Energy	-2703.074995
Nuclear repulsion energy	447.298716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3609	28.89
2	A	1062	1054	68.32
3	A	933	927	49.47
4	A	634	630	68.93
5	A	334	332	51.01
6	A	312	310	8.75
7	A	241	239	1.65
8	A	156	155	72.99
9	B	3631	3606	173.80
10	B	1106	1098	109.23
11	B	999	993	81.89
12	B	648	643	142.56
13	B	338	335	42.74
14	B	316	314	41.99
15	B	262	260	33.17

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.133
O2	0.000	1.437	0.860
O3	0.000	-1.437	0.860
O4	1.373	0.021	-1.004
O5	-1.373	-0.021	-1.004
H6	1.632	-0.918	-1.105
H7	-1.632	0.918	-1.105

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.6105	1.6105	1.7823	1.7823	2.2450	2.2450
O2	1.6105		2.8745	2.7134	2.7355	3.4744	2.6065
O3	1.6105	2.8745		2.7355	2.7134	2.6065	3.4744
O4	1.7823	2.7134	2.7355		2.7454	0.9795	3.1376
O5	1.7823	2.7355	2.7134	2.7454		3.1376	0.9795
H6	2.2450	3.4744	2.6065	0.9795	3.1376		3.7457
H7	2.2450	2.6065	3.4744	3.1376	0.9795	3.7457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	104.999	Se1	O5	H7	104.999
O2	Se1	O3	126.356	O2	Se1	O4	106.101
O2	Se1	O5	107.356	O3	Se1	O4	107.356
O3	Se1	O5	106.101	O4	Se1	O5	100.737

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

using model chemistry: PBEPBEultrafine/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	1.057
2	O	-0.431
3	O	-0.431
4	O	-0.316
5	O	-0.316
6	H	0.219
7	H	0.219

	x	y	z	Total
	0.000	0.000	-2.401	2.401
CHELPG
AIM
ESP

	x	y	z
x	5.908	-0.353	0.000
y	-0.353	6.554	0.000
z	0.000	0.000	5.769

<r²>	126.359
(<r²>)^1/2	11.241

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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