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	hartrees
Energy at 0K	-169.789508
Energy at 298.15K	-169.793375
HF Energy	-169.789508
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3543	47.80
2	A'	3274	3147	6.72
3	A'	3141	3019	4.59
4	A'	1662	1597	4.47
5	A'	1450	1394	10.31
6	A'	1309	1258	103.70
7	A'	1166	1121	3.35
8	A'	856	823	107.93
9	A'	502	483	9.39
10	A"	1021	981	79.44
11	A"	786	755	4.20
12	A"	428	412	198.95

Atom	x (Å)	y (Å)
C1	1.165	-0.006
N2	0.000	0.559
O3	-1.056	-0.442
H4	1.310	-1.087
H5	2.023	0.660
H6	-1.880	0.091

	C1	N2	O3	H4	H5	H6
C1		1.2947	2.2631	1.0907	1.0864	3.0467
N2	1.2947		1.4546	2.1035	2.0259	1.9373
O3	2.2631	1.4546		2.4521	3.2703	0.9819
H4	1.0907	2.1035	2.4521		1.8871	3.4009
H5	1.0864	2.0259	3.2703	1.8871		3.9447
H6	3.0467	1.9373	0.9819	3.4009	3.9447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.670	N2	C1	H4	123.501
N2	C1	H5	116.327	N2	O3	H6	103.629
H4	C1	H5	120.172

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3LYP/LANL2DZ

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	-0.399
2	N	0.022
3	O	-0.458
4	H	0.229
5	H	0.229
6	H	0.376

	x	y	z	Total
	0.430	-0.005	0.000	0.430
CHELPG
AIM
ESP

	x	y	z
x	5.453	-0.050	0.000
y	-0.050	2.765	0.000
z	0.000	0.000	1.315

<r²>	42.148
(<r²>)^1/2	6.492

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)