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	hartrees
Energy at 0K	-169.779676
Energy at 298.15K	-169.783626
HF Energy	-169.779676
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3700	106.46
2	A'	3283	3125	3.11
3	A'	3148	2997	5.05
4	A'	1749	1665	7.71
5	A'	1460	1389	15.87
6	A'	1365	1299	93.80
7	A'	1193	1135	13.77
8	A'	974	927	130.02
9	A'	538	513	6.63
10	A"	986	938	44.35
11	A"	807	768	7.52
12	A"	441	420	154.18

Atom	x (Å)	y (Å)
C1	1.136	-0.036
N2	0.000	0.531
O3	-1.031	-0.393
H4	1.255	-1.119
H5	2.001	0.616
H6	-1.823	0.154

	C1	N2	O3	H4	H5	H6
C1		1.2700	2.1969	1.0893	1.0834	2.9658
N2	1.2700		1.3846	2.0729	2.0029	1.8617
O3	2.1969	1.3846		2.3989	3.1961	0.9628
H4	1.0893	2.0729	2.3989		1.8890	3.3313
H5	1.0834	2.0029	3.1961	1.8890		3.8521
H6	2.9658	1.8617	0.9628	3.3313	3.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.633	N2	C1	H4	122.770
N2	C1	H5	116.439	N2	O3	H6	103.488
H4	C1	H5	120.791

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: mPW1PW91/6-31+G**

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	-0.267
2	N	-0.122
3	O	-0.326
4	H	0.168
5	H	0.176
6	H	0.370

	x	y	z	Total
	0.229	-0.100	0.000	0.250
CHELPG
AIM
ESP

	x	y	z
x	5.582	-0.154	0.000
y	-0.154	3.430	0.000
z	0.000	0.000	2.453

<r²>	40.562
(<r²>)^1/2	6.369

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)