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	hartrees
Energy at 0K	-169.761484
Energy at 298.15K	-169.765405
HF Energy	-169.556919
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3672	93.79
2	A'	3257	3130	2.32
3	A'	3125	3003	5.24
4	A'	1694	1628	5.40
5	A'	1455	1399	12.05
6	A'	1347	1295	79.03
7	A'	1180	1134	10.64
8	A'	910	874	121.11
9	A'	535	514	6.55
10	A"	984	945	33.72
11	A"	801	770	6.45
12	A"	420	404	124.64

Atom	x (Å)	y (Å)
C1	1.139	-0.024
N2	0.000	0.538
O3	-1.033	-0.411
H4	1.259	-1.102
H5	1.996	0.631
H6	-1.825	0.136

	C1	N2	O3	H4	H5	H6
C1		1.2698	2.2058	1.0850	1.0790	2.9678
N2	1.2698		1.4030	2.0677	1.9983	1.8687
O3	2.2058	1.4030		2.3935	3.2034	0.9625
H4	1.0850	2.0677	2.3935		1.8837	3.3227
H5	1.0790	1.9983	3.2034	1.8837		3.8530
H6	2.9678	1.8687	0.9625	3.3227	3.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.135	N2	C1	H4	122.624
N2	C1	H5	116.350	N2	O3	H6	102.774
H4	C1	H5	121.027

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B2PLYP/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	-0.629
2	N	-0.190
3	O	-0.280
4	H	0.447
5	H	0.472
6	H	0.180

	x	y	z	Total
	0.382	-0.150	0.000	0.410
CHELPG
AIM
ESP

	x	y	z
x	5.990	-0.026	0.000
y	-0.026	3.899	0.000
z	0.000	0.000	3.038

<r²>	40.899
(<r²>)^1/2	6.395

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)