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	hartrees
Energy at 0K	-169.784425
Energy at 298.15K	-169.788398
HF Energy	-169.784425
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3728	99.32
2	A'	3266	3127	3.42
3	A'	3127	2994	5.69
4	A'	1746	1672	6.91
5	A'	1452	1390	23.30
6	A'	1366	1308	79.05
7	A'	1187	1137	15.95
8	A'	977	935	123.76
9	A'	544	521	6.88
10	A"	993	950	37.95
11	A"	808	773	5.46
12	A"	448	429	130.14

Atom	x (Å)	y (Å)
C1	1.136	-0.037
N2	0.000	0.532
O3	-1.031	-0.393
H4	1.250	-1.126
H5	2.005	0.618
H6	-1.822	0.154

	C1	N2	O3	H4	H5	H6
C1		1.2706	2.1961	1.0949	1.0888	2.9645
N2	1.2706		1.3849	2.0764	2.0072	1.8612
O3	2.1961	1.3849		2.3960	3.2003	0.9616
H4	1.0949	2.0764	2.3960		1.9011	3.3281
H5	1.0888	2.0072	3.2003	1.9011		3.8558
H6	2.9645	1.8612	0.9616	3.3281	3.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.505	N2	C1	H4	122.580
N2	C1	H5	116.363	N2	O3	H6	103.491
H4	C1	H5	121.056

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: wB97X-D/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	0.649
2	N	0.003
3	O	-0.409
4	H	-0.152
5	H	-0.224
6	H	0.133

	x	y	z	Total
	0.304	-0.189	0.000	0.358
CHELPG
AIM
ESP

	x	y	z
x	5.925	-0.100	0.000
y	-0.100	3.818	0.000
z	0.000	0.000	2.971

<r²>	40.580
(<r²>)^1/2	6.370

All results from a given calculation for CH2NOH (formaldoxime)

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

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)