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	hartrees
Energy at 0K	-169.790398
Energy at 298.15K	-169.794360
HF Energy	-169.790398
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3737	101.25
2	A'	3256	3126	5.24
3	A'	3123	2998	6.20
4	A'	1747	1677	4.67
5	A'	1452	1394	21.11
6	A'	1366	1312	86.27
7	A'	1190	1143	15.73
8	A'	974	936	123.82
9	A'	534	513	6.03
10	A"	977	938	36.12
11	A"	811	779	6.70
12	A"	451	433	141.42

Atom	x (Å)	y (Å)
C1	1.131	-0.035
N2	0.000	0.528
O3	-1.027	-0.393
H4	1.247	-1.116
H5	1.995	0.615
H6	-1.811	0.158

	C1	N2	O3	H4	H5	H6
C1		1.2639	2.1882	1.0871	1.0810	2.9489
N2	1.2639		1.3798	2.0638	1.9970	1.8486
O3	2.1882	1.3798		2.3869	3.1861	0.9581
H4	1.0871	2.0638	2.3869		1.8856	3.3133
H5	1.0810	1.9970	3.1861	1.8856		3.8336
H6	2.9489	1.8486	0.9581	3.3133	3.8336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.658	N2	C1	H4	122.586
N2	C1	H5	116.563	N2	O3	H6	103.018
H4	C1	H5	120.851

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B1B95/6-311G**

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	-0.089
2	N	-0.111
3	O	-0.317
4	H	0.115
5	H	0.133
6	H	0.269

	x	y	z	Total
	0.118	-0.024	0.000	0.121
CHELPG
AIM
ESP

	x	y	z
x	5.271	-0.207	0.000
y	-0.207	2.988	0.000
z	0.000	0.000	1.802

<r²>	40.093
(<r²>)^1/2	6.332

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)