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	hartrees
Energy at 0K	-168.800136
Energy at 298.15K	-168.803990
HF Energy	-168.800136
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3386	29.42
2	A'	3251	3119	6.23
3	A'	3139	3012	1.02
4	A'	1663	1596	2.10
5	A'	1472	1412	8.37
6	A'	1337	1283	91.52
7	A'	1180	1132	6.15
8	A'	896	860	76.94
9	A'	504	484	9.22
10	A"	998	958	62.01
11	A"	798	765	3.39
12	A"	391	375	162.97

Atom	x (Å)	y (Å)
C1	1.152	0.008
N2	0.000	0.569
O3	-1.045	-0.465
H4	1.293	-1.070
H5	2.017	0.662
H6	-1.863	0.099

	C1	N2	O3	H4	H5	H6
C1		1.2816	2.2478	1.0871	1.0842	3.0170
N2	1.2816		1.4700	2.0875	2.0194	1.9216
O3	2.2478	1.4700		2.4152	3.2631	0.9935
H4	1.0871	2.0875	2.4152		1.8771	3.3658
H5	1.0842	2.0194	3.2631	1.8771		3.9211
H6	3.0170	1.9216	0.9935	3.3658	3.9211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	109.368	N2	C1	H4	123.386
N2	C1	H5	116.967	N2	O3	H6	100.750
H4	C1	H5	119.647

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3PW91/3-21G*

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	-0.179
2	N	-0.218
3	O	-0.449
4	H	0.229
5	H	0.237
6	H	0.381

	x	y	z	Total
	0.213	0.058	0.000	0.221
CHELPG
AIM
ESP

	x	y	z
x	5.161	-0.044	0.000
y	-0.044	2.537	0.000
z	0.000	0.000	0.964

<r²>	41.650
(<r²>)^1/2	6.454

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)