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	hartrees
Energy at 0K	-169.655405
Energy at 298.15K	-169.659305
HF Energy	-169.655405
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3667	77.01
2	A'	3176	3157	3.34
3	A'	3030	3011	7.78
4	A'	1645	1635	11.11
5	A'	1390	1381	18.81
6	A'	1305	1297	73.33
7	A'	1125	1118	11.66
8	A'	891	885	127.63
9	A'	518	515	6.25
10	A"	919	913	35.54
11	A"	769	764	12.39
12	A"	457	454	112.82

Atom	x (Å)	y (Å)
C1	1.149	-0.035
N2	0.000	0.541
O3	-1.043	-0.405
H4	1.273	-1.132
H5	2.019	0.632
H6	-1.838	0.161

	C1	N2	O3	H4	H5	H6
C1		1.2851	2.2230	1.1035	1.0968	2.9930
N2	1.2851		1.4083	2.1018	2.0214	1.8768
O3	2.2230	1.4083		2.4274	3.2334	0.9753
H4	1.1035	2.1018	2.4274		1.9152	3.3684
H5	1.0968	2.0214	3.2334	1.9152		3.8859
H6	2.9930	1.8768	0.9753	3.3684	3.8859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.168	N2	C1	H4	123.089
N2	C1	H5	115.903	N2	O3	H6	102.357
H4	C1	H5	121.008

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBEPBE/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
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.746
2	N	-0.050
3	O	-0.361
4	H	-0.188
5	H	-0.275
6	H	0.127

	x	y	z	Total
	0.189	-0.162	0.000	0.249
CHELPG
AIM
ESP

	x	y	z
x	6.375	-0.064	0.000
y	-0.064	4.117	0.000
z	0.000	0.000	3.111

<r²>	41.504
(<r²>)^1/2	6.442

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)