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	hartrees
Energy at 0K	-169.657629
Energy at 298.15K	-169.661602
HF Energy	-169.657629
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3696	68.97
2	A'	3255	3120	6.75
3	A'	3121	2992	8.35
4	A'	1754	1681	3.16
5	A'	1474	1412	37.07
6	A'	1391	1334	79.65
7	A'	1206	1156	15.94
8	A'	985	944	124.24
9	A'	541	519	6.86
10	A"	964	924	38.42
11	A"	813	780	8.89
12	A"	462	443	160.67

Atom	x (Å)	y (Å)
C1	1.133	-0.037
N2	0.000	0.527
O3	-1.029	-0.389
H4	1.251	-1.121
H5	2.000	0.614
H6	-1.819	0.155

	C1	N2	O3	H4	H5	H6
C1		1.2656	2.1899	1.0905	1.0841	2.9582
N2	1.2656		1.3776	2.0693	2.0016	1.8567
O3	2.1899	1.3776		2.3942	3.1901	0.9599
H4	1.0905	2.0693	2.3942		1.8897	3.3249
H5	1.0841	2.0016	3.1901	1.8897		3.8463
H6	2.9582	1.8567	0.9599	3.3249	3.8463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.819	N2	C1	H4	122.705
N2	C1	H5	116.618	N2	O3	H6	103.737
H4	C1	H5	120.678

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBE1PBE/6-311G*

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	-0.289
2	N	-0.085
3	O	-0.488
4	H	0.211
5	H	0.231
6	H	0.419

	x	y	z	Total
	0.036	0.026	0.000	0.045
CHELPG
AIM
ESP

	x	y	z
x	5.237	-0.219	0.000
y	-0.219	2.944	0.000
z	0.000	0.000	1.716

<r²>	40.196
(<r²>)^1/2	6.340

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)