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	hartrees
Energy at 0K	-2703.586504
Energy at 298.15K	-2703.588691
HF Energy	-2703.586504
Nuclear repulsion energy	445.487259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3618	38.40
2	A	1100	1068	66.27
3	A	912	885	57.39
4	A	650	631	68.30
5	A	337	327	65.51
6	A	314	305	8.08
7	A	241	234	1.92
8	A	167	163	67.68
9	B	3725	3615	214.81
10	B	1136	1102	111.99
11	B	981	952	92.15
12	B	660	640	142.07
13	B	338	328	59.61
14	B	316	307	37.75
15	B	272	264	31.00

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.136
O2	0.000	1.448	0.863
O3	0.000	-1.448	0.863
O4	1.370	0.022	-1.009
O5	-1.370	-0.022	-1.009
H6	1.646	-0.904	-1.134
H7	-1.646	0.904	-1.134

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.6203	1.6203	1.7857	1.7857	2.2664	2.2664
O2	1.6203		2.8958	2.7229	2.7466	3.4965	2.6443
O3	1.6203	2.8958		2.7466	2.7229	2.6443	3.4965
O4	1.7857	2.7229	2.7466		2.7412	0.9740	3.1446
O5	1.7857	2.7466	2.7229	2.7412		3.1446	0.9740
H6	2.2664	3.4965	2.6443	0.9740	3.1446		3.7546
H7	2.2664	2.6443	3.4965	3.1446	0.9740	3.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	106.694	Se1	O5	H7	106.694
O2	Se1	O3	126.658	O2	Se1	O4	106.054
O2	Se1	O5	107.393	O3	Se1	O4	107.393
O3	Se1	O5	106.054	O4	Se1	O5	100.267

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	2.346
2	O	-0.773
3	O	-0.773
4	O	-0.533
5	O	-0.533
6	H	0.133
7	H	0.133

	x	y	z	Total
	0.000	0.000	-2.500	2.500
CHELPG
AIM
ESP

	x	y	z
x	6.672	-0.272	0.000
y	-0.272	7.279	0.000
z	0.000	0.000	6.581

<r²>	127.807
(<r²>)^1/2	11.305

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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