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	hartrees
Energy at 0K	-33.204766
Energy at 298.15K	-33.208669
HF Energy	-33.204766
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3794	48.50
2	A'	3294	3294	16.64
3	A'	3157	3157	15.69
4	A'	1678	1678	3.62
5	A'	1457	1457	10.57
6	A'	1323	1323	103.02
7	A'	1184	1184	6.29
8	A'	913	913	111.57
9	A'	510	510	8.98
10	A"	1020	1020	77.39
11	A"	789	789	1.39
12	A"	437	437	215.98

Atom	x (Å)	y (Å)
C1	1.165	-0.017
N2	0.000	0.557
O3	-1.054	-0.429
H4	1.289	-1.106
H5	2.031	0.645
H6	-1.878	0.098

	C1	N2	O3	H4	H5	H6
C1		1.2988	2.2567	1.0955	1.0898	3.0455
N2	1.2988		1.4433	2.1041	2.0326	1.9336
O3	2.2567	1.4433		2.4390	3.2661	0.9788
H4	1.0955	2.1041	2.4390		1.9008	3.3889
H5	1.0898	2.0326	3.2661	1.9008		3.9471
H6	3.0455	1.9336	0.9788	3.3889	3.9471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.657	N2	C1	H4	122.772
N2	C1	H5	116.356	N2	O3	H6	104.299
H4	C1	H5	120.873

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: wB97X-D/CEP-31G

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	-0.505
2	N	0.144
3	O	-0.440
4	H	0.208
5	H	0.227
6	H	0.366

	x	y	z	Total
	0.522	-0.060	0.000	0.525
CHELPG
AIM
ESP

	x	y	z
x	5.510	-0.118	0.000
y	-0.118	2.680	0.000
z	0.000	0.000	1.489

<r²>	36.035
(<r²>)^1/2	6.003

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)