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	hartrees
Energy at 0K	-167.412776
Energy at 298.15K	-167.416591
HF Energy	-167.412776
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3334	8.40
2	A'	3573	3156	2.79
3	A'	3391	2995	21.74
4	A'	1757	1552	3.64
5	A'	1561	1379	16.50
6	A'	1471	1299	45.23
7	A'	1262	1114	12.63
8	A'	1065	941	32.52
9	A'	513	453	3.40
10	A"	953	841	34.51
11	A"	817	721	1.67
12	A"	479	423	71.22

Atom	x (Å)	y (Å)
C1	1.162	-0.056
N2	0.000	0.568
O3	-1.057	-0.411
H4	1.280	-1.149
H5	2.060	0.573
H6	-1.861	0.225

	C1	N2	O3	H4	H5	H6
C1		1.3189	2.2471	1.1000	1.0961	3.0362
N2	1.3189		1.4399	2.1417	2.0602	1.8923
O3	2.2471	1.4399		2.4507	3.2683	1.0252
H4	1.1000	2.1417	2.4507		1.8906	3.4286
H5	1.0961	2.0602	3.2683	1.8906		3.9366
H6	3.0362	1.8923	1.0252	3.4286	3.9366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	108.999	N2	C1	H4	124.357
N2	C1	H5	116.800	N2	O3	H6	98.890
H4	C1	H5	118.843

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: HSEh1PBE/STO-3G

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	-0.099
2	N	-0.129
3	O	-0.169
4	H	0.091
5	H	0.097
6	H	0.207

	x	y	z	Total
	-0.263	-0.227	0.000	0.347
CHELPG
AIM
ESP

	x	y	z
x	3.867	-0.175	0.000
y	-0.175	1.460	0.000
z	0.000	0.000	0.451

<r²>	41.280
(<r²>)^1/2	6.425

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)