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	hartrees
Energy at 0K	-169.706067
Energy at 298.15K	-169.710026
HF Energy	-169.706067
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3713	98.75
2	A'	3244	3120	2.83
3	A'	3113	2994	6.15
4	A'	1738	1672	7.39
5	A'	1452	1396	19.58
6	A'	1362	1310	79.21
7	A'	1184	1139	15.20
8	A'	964	927	128.48
9	A'	540	519	6.67
10	A"	985	948	34.93
11	A"	808	778	7.32
12	A"	441	424	125.65

Atom	x (Å)	y (Å)
C1	1.133	-0.031
N2	0.000	0.526
O3	-1.029	-0.395
H4	1.258	-1.112
H5	1.994	0.624
H6	-1.817	0.153

	C1	N2	O3	H4	H5	H6
C1		1.2629	2.1930	1.0881	1.0818	2.9563
N2	1.2629		1.3813	2.0653	1.9963	1.8551
O3	2.1930	1.3813		2.3967	3.1904	0.9601
H4	1.0881	2.0653	2.3967		1.8861	3.3252
H5	1.0818	1.9963	3.1904	1.8861		3.8401
H6	2.9563	1.8551	0.9601	3.3252	3.8401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.988	N2	C1	H4	122.748
N2	C1	H5	116.515	N2	O3	H6	103.334
H4	C1	H5	120.737

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: HSEh1PBE/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	-0.512
2	N	-0.188
3	O	-0.257
4	H	0.388
5	H	0.411
6	H	0.159

	x	y	z	Total
	0.230	-0.161	0.000	0.281
CHELPG
AIM
ESP

	x	y	z
x	5.952	-0.075	0.000
y	-0.075	3.851	0.000
z	0.000	0.000	2.995

<r²>	40.430
(<r²>)^1/2	6.358

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)