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	hartrees
Energy at 0K	-169.690877
Energy at 298.15K	-169.694838
HF Energy	-169.690877
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3716	99.47
2	A'	3243	3118	2.69
3	A'	3111	2991	6.04
4	A'	1739	1672	7.59
5	A'	1451	1395	19.98
6	A'	1362	1310	79.17
7	A'	1184	1139	15.90
8	A'	971	933	127.31
9	A'	539	519	6.69
10	A"	985	947	35.12
11	A"	809	778	7.39
12	A"	443	425	125.56

Atom	x (Å)	y (Å)
C1	1.133	-0.033
N2	0.000	0.526
O3	-1.029	-0.393
H4	1.258	-1.114
H5	1.994	0.623
H6	-1.817	0.156

	C1	N2	O3	H4	H5	H6
C1		1.2633	2.1925	1.0887	1.0823	2.9562
N2	1.2633		1.3799	2.0665	1.9968	1.8541
O3	2.1925	1.3799		2.3978	3.1900	0.9602
H4	1.0887	2.0665	2.3978		1.8868	3.3265
H5	1.0823	1.9968	3.1900	1.8868		3.8398
H6	2.9562	1.8541	0.9602	3.3265	3.8398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	112.018	N2	C1	H4	122.783
N2	C1	H5	116.502	N2	O3	H6	103.346
H4	C1	H5	120.716

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBE1PBE/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
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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	-0.544
2	N	-0.183
3	O	-0.256
4	H	0.400
5	H	0.423
6	H	0.159

	x	y	z	Total
	0.224	-0.163	0.000	0.277
CHELPG
AIM
ESP

	x	y	z
x	5.944	-0.078	0.000
y	-0.078	3.851	0.000
z	0.000	0.000	2.995

<r²>	40.415
(<r²>)^1/2	6.357

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)