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	hartrees
Energy at 0K	-169.824793
Energy at 298.15K	-169.828761
HF Energy	-169.824793
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3726	93.00
2	A'	3252	3110	3.18
3	A'	3124	2988	5.71
4	A'	1746	1670	6.35
5	A'	1460	1397	18.76
6	A'	1365	1306	80.33
7	A'	1194	1142	14.05
8	A'	968	926	126.51
9	A'	544	520	6.53
10	A"	992	949	36.26
11	A"	812	777	4.18
12	A"	442	423	128.04

Atom	x (Å)	y (Å)
C1	1.133	-0.029
N2	0.000	0.527
O3	-1.029	-0.398
H4	1.257	-1.108
H5	1.992	0.627
H6	-1.817	0.147

	C1	N2	O3	H4	H5	H6
C1		1.2623	2.1932	1.0867	1.0806	2.9555
N2	1.2623		1.3839	2.0630	1.9945	1.8565
O3	2.1932	1.3839		2.3934	3.1900	0.9583
H4	1.0867	2.0630	2.3934		1.8848	3.3203
H5	1.0806	1.9945	3.1900	1.8848		3.8392
H6	2.9555	1.8565	0.9583	3.3203	3.8392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.873	N2	C1	H4	122.683
N2	C1	H5	116.483	N2	O3	H6	103.368
H4	C1	H5	120.834

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: wB97X-D/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	-0.506
2	N	-0.227
3	O	-0.243
4	H	0.413
5	H	0.412
6	H	0.150

	x	y	z	Total
	0.291	-0.175	0.000	0.340
CHELPG
AIM
ESP

	x	y	z
x	5.901	-0.071	0.000
y	-0.071	3.850	0.000
z	0.000	0.000	3.021

<r²>	40.371
(<r²>)^1/2	6.354

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)