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	hartrees
Energy at 0K	-169.639170
Energy at 298.15K	-169.643043
HF Energy	-169.639170
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3664	85.00
2	A'	3184	3147	3.47
3	A'	3046	3011	7.14
4	A'	1651	1632	11.09
5	A'	1399	1383	12.87
6	A'	1304	1289	86.41
7	A'	1135	1122	9.31
8	A'	892	882	132.09
9	A'	517	511	6.13
10	A"	915	904	42.70
11	A"	770	761	13.30
12	A"	440	435	138.18

Atom	x (Å)	y (Å)
C1	1.149	-0.033
N2	0.000	0.542
O3	-1.044	-0.407
H4	1.276	-1.125
H5	2.017	0.631
H6	-1.840	0.158

	C1	N2	O3	H4	H5	H6
C1		1.2851	2.2247	1.0994	1.0928	2.9952
N2	1.2851		1.4104	2.0993	2.0192	1.8793
O3	2.2247	1.4104		2.4284	3.2321	0.9761
H4	1.0994	2.0993	2.4284		1.9063	3.3697
H5	1.0928	2.0192	3.2321	1.9063		3.8859
H6	2.9952	1.8793	0.9761	3.3697	3.8859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.159	N2	C1	H4	123.185
N2	C1	H5	115.999	N2	O3	H6	102.368
H4	C1	H5	120.816

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBEPBE/6-31+G**

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	-0.265
2	N	-0.134
3	O	-0.294
4	H	0.163
5	H	0.172
6	H	0.358

	x	y	z	Total
	0.164	-0.087	0.000	0.186
CHELPG
AIM
ESP

	x	y	z
x	5.965	-0.109	0.000
y	-0.109	3.704	0.000
z	0.000	0.000	2.623

<r²>	41.497
(<r²>)^1/2	6.442

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)