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	hartrees
Energy at 0K	-2700.275725
Energy at 298.15K	-2700.278543
HF Energy	-2700.275725
Nuclear repulsion energy	460.910481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4062	3688	45.96
2	A	1171	1064	90.15
3	A	1025	930	79.28
4	A	809	735	69.56
5	A	413	375	134.96
6	A	360	327	5.28
7	A	304	276	2.55
8	A	213	194	99.87
9	B	4058	3685	387.15
10	B	1210	1099	154.22
11	B	1103	1001	92.31
12	B	815	740	169.11
13	B	416	377	130.18
14	B	375	341	46.06
15	B	296	269	54.08

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.126
O2	0.000	1.399	0.844
O3	0.000	-1.399	0.844
O4	1.316	0.005	-0.972
O5	-1.316	-0.005	-0.972
H6	1.617	-0.889	-1.117
H7	-1.617	0.889	-1.117

	Se1	O2	O3	O4	O5	H6	H7
Se1		1.5729	1.5729	1.7137	1.7137	2.2245	2.2245
O2	1.5729		2.7983	2.6411	2.6464	3.4198	2.5926
O3	1.5729	2.7983		2.6464	2.6411	2.5926	3.4198
O4	1.7137	2.6411	2.6464		2.6311	0.9541	3.0663
O5	1.7137	2.6464	2.6411	2.6311		3.0663	0.9541
H6	2.2245	3.4198	2.5926	0.9541	3.0663		3.6903
H7	2.2245	2.5926	3.4198	3.0663	0.9541	3.6903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	O4	H6	109.680	Se1	O5	H7	109.680
O2	Se1	O3	125.629	O2	Se1	O4	106.869
O2	Se1	O5	107.181	O3	Se1	O4	107.181
O3	Se1	O5	106.869	O4	Se1	O5	100.289

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

using model chemistry: HF/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	1.786
2	O	-0.642
3	O	-0.642
4	O	-0.470
5	O	-0.470
6	H	0.219
7	H	0.219

	x	y	z	Total
	0.000	0.000	-2.984	2.984
CHELPG
AIM
ESP

	x	y	z
x	4.020	-0.318	0.000
y	-0.318	4.774	0.000
z	0.000	0.000	3.930

<r²>	120.806
(<r²>)^1/2	10.991

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

using model chemistry: HF/cc-pVDZ

States and conformations

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