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	hartrees
Energy at 0K	-169.535388
Energy at 298.15K	-169.539325
HF Energy	-168.911044
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3666	85.38
2	A'	3273	3081	3.61
3	A'	3146	2961	4.31
4	A'	1737	1635	1.52
5	A'	1479	1392	18.97
6	A'	1380	1299	72.73
7	A'	1205	1134	11.87
8	A'	959	903	97.52
9	A'	540	508	6.61
10	A"	1003	944	33.13
11	A"	809	761	4.23
12	A"	411	387	127.48

Atom	x (Å)	y (Å)
C1	1.134	-0.033
N2	0.000	0.540
O3	-1.029	-0.403
H4	1.239	-1.112
H5	2.001	0.610
H6	-1.814	0.146

	C1	N2	O3	H4	H5	H6
C1		1.2701	2.1939	1.0846	1.0792	2.9530
N2	1.2701		1.3954	2.0648	2.0020	1.8560
O3	2.1939	1.3954		2.3754	3.1943	0.9582
H4	1.0846	2.0648	2.3754		1.8834	3.3015
H5	1.0792	2.0020	3.1943	1.8834		3.8426
H6	2.9530	1.8560	0.9582	3.3015	3.8426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.698	N2	C1	H4	122.329
N2	C1	H5	116.662	N2	O3	H6	102.516
H4	C1	H5	121.009

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: CCSD/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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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)