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	hartrees
Energy at 0K	-33.211008
Energy at 298.15K	-33.214854
HF Energy	-33.211008
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3580	44.10
2	A'	3257	3154	15.97
3	A'	3127	3028	9.27
4	A'	1639	1587	2.71
5	A'	1439	1393	8.93
6	A'	1298	1257	94.67
7	A'	1160	1123	5.24
8	A'	855	828	105.30
9	A'	497	481	8.90
10	A"	1001	970	80.37
11	A"	774	750	3.67
12	A"	417	404	199.06

Atom	x (Å)	y (Å)
C1	1.171	-0.007
N2	0.000	0.567
O3	-1.060	-0.448
H4	1.305	-1.096
H5	2.036	0.661
H6	-1.887	0.089

	C1	N2	O3	H4	H5	H6
C1		1.3036	2.2736	1.0980	1.0929	3.0589
N2	1.3036		1.4671	2.1139	2.0381	1.9465
O3	2.2736	1.4671		2.4518	3.2882	0.9856
H4	1.0980	2.1139	2.4518		1.9035	3.4043
H5	1.0929	2.0381	3.2882	1.9035		3.9643
H6	3.0589	1.9465	0.9856	3.4043	3.9643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.149	N2	C1	H4	123.110
N2	C1	H5	116.249	N2	O3	H6	103.294
H4	C1	H5	120.641

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3LYP/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	-0.514
2	N	0.142
3	O	-0.428
4	H	0.215
5	H	0.232
6	H	0.352

	x	y	z	Total
	0.612	-0.046	0.000	0.614
CHELPG
AIM
ESP

	x	y	z
x	5.592	-0.048	0.000
y	-0.048	2.729	0.000
z	0.000	0.000	1.490

<r²>	36.478
(<r²>)^1/2	6.040

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)