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	hartrees
Energy at 0K	-2703.085371
Energy at 298.15K	-2703.087471
HF Energy	-2703.085371
Nuclear repulsion energy	446.720276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3625	3584	31.51
2	A	1058	1046	66.37
3	A	924	914	51.71
4	A	627	620	70.42
5	A	331	327	46.71
6	A	310	307	9.63
7	A	239	236	1.38
8	A	152	151	70.42
9	B	3622	3581	179.76
10	B	1100	1088	112.59
11	B	989	978	91.49
12	B	639	632	142.53
13	B	334	331	38.48
14	B	313	310	41.56
15	B	264	261	32.08

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.133
O2	0.000	1.439	0.861
O3	0.000	-1.439	0.861
O4	1.374	0.027	-1.005
O5	-1.374	-0.027	-1.005
H6	1.635	-0.911	-1.119
H7	-1.635	0.911	-1.119

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.6125	1.6125	1.7845	1.7845	2.2521	2.2521
O2	1.6125		2.8781	2.7134	2.7418	3.4807	2.6216
O3	1.6125	2.8781		2.7418	2.7134	2.6216	3.4807
O4	1.7845	2.7134	2.7418		2.7492	0.9800	3.1389
O5	1.7845	2.7418	2.7134	2.7492		3.1389	0.9800
H6	2.2521	3.4807	2.6216	0.9800	3.1389		3.7438
H7	2.2521	2.6216	3.4807	3.1389	0.9800	3.7438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	105.376	Se1	O5	H7	105.376
O2	Se1	O3	126.367	O2	Se1	O4	105.918
O2	Se1	O5	107.524	O3	Se1	O4	107.524
O3	Se1	O5	105.918	O4	Se1	O5	100.762

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

using model chemistry: PBEPBEultrafine/aug-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	2.215
2	O	-0.781
3	O	-0.781
4	O	-0.504
5	O	-0.504
6	H	0.177
7	H	0.177

	x	y	z	Total
	0.000	0.000	-2.420	2.420
CHELPG
AIM
ESP

	x	y	z
x	7.024	-0.280	0.000
y	-0.280	7.508	0.000
z	0.000	0.000	6.901

<r²>	127.060
(<r²>)^1/2	11.272

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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