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	hartrees
Energy at 0K	-169.780909
Energy at 298.15K	-169.784874
HF Energy	-169.780909
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3694	68.16
2	A'	3260	3125	7.64
3	A'	3127	2998	8.31
4	A'	1757	1684	2.79
5	A'	1472	1411	31.69
6	A'	1389	1331	82.28
7	A'	1204	1154	15.02
8	A'	976	936	123.95
9	A'	535	513	6.67
10	A"	967	927	37.26
11	A"	813	779	8.18
12	A"	460	441	161.07

Atom	x (Å)	y (Å)
C1	1.131	-0.034
N2	0.000	0.528
O3	-1.027	-0.393
H4	1.248	-1.116
H5	1.996	0.615
H6	-1.819	0.148

	C1	N2	O3	H4	H5	H6
C1		1.2634	2.1873	1.0877	1.0816	2.9555
N2	1.2634		1.3792	2.0642	1.9981	1.8581
O3	2.1873	1.3792		2.3869	3.1863	0.9589
H4	1.0877	2.0642	2.3869		1.8853	3.3170
H5	1.0816	1.9981	3.1863	1.8853		3.8434
H6	2.9555	1.8581	0.9589	3.3170	3.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.653	N2	C1	H4	122.625
N2	C1	H5	116.661	N2	O3	H6	103.793
H4	C1	H5	120.714

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	-0.281
2	N	-0.081
3	O	-0.489
4	H	0.208
5	H	0.226
6	H	0.416

	x	y	z	Total
	0.058	0.039	0.000	0.070
CHELPG
AIM
ESP

	x	y	z
x	5.219	-0.204	0.000
y	-0.204	2.933	0.000
z	0.000	0.000	1.706

<r²>	40.106
(<r²>)^1/2	6.333

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)