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	hartrees
Energy at 0K	-169.651918
Energy at 298.15K	-169.655893
HF Energy	-169.651918
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3716	96.68
2	A'	3266	3141	2.86
3	A'	3123	3003	5.67
4	A'	1741	1675	8.23
5	A'	1446	1390	25.74
6	A'	1364	1312	76.04
7	A'	1180	1134	17.41
8	A'	977	939	125.08
9	A'	539	519	6.65
10	A"	981	943	36.77
11	A"	804	773	8.26
12	A"	460	442	126.09

Atom	x (Å)	y (Å)
C1	1.136	-0.041
N2	0.000	0.529
O3	-1.031	-0.388
H4	1.251	-1.130
H5	2.006	0.614
H6	-1.821	0.162

	C1	N2	O3	H4	H5	H6
C1		1.2709	2.1950	1.0957	1.0892	2.9640
N2	1.2709		1.3807	2.0785	2.0081	1.8579
O3	2.1950	1.3807		2.4002	3.1989	0.9629
H4	1.0957	2.0785	2.4002		1.9008	3.3333
H5	1.0892	2.0081	3.1989	1.9008		3.8541
H6	2.9640	1.8579	0.9629	3.3333	3.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.678	N2	C1	H4	122.701
N2	C1	H5	116.395	N2	O3	H6	103.440
H4	C1	H5	120.905

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.685
2	N	-0.044
3	O	-0.424
4	H	-0.136
5	H	-0.220
6	H	0.140

	x	y	z	Total
	0.216	-0.173	0.000	0.277
CHELPG
AIM
ESP

	x	y	z
x	5.963	-0.107	0.000
y	-0.107	3.832	0.000
z	0.000	0.000	2.949

<r²>	40.594
(<r²>)^1/2	6.371

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)