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	hartrees
Energy at 0K	-169.796812
Energy at 298.15K	-169.800785
HF Energy	-169.796812
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3707	95.60
2	A'	3271	3135	3.20
3	A'	3130	2999	5.86
4	A'	1741	1669	7.53
5	A'	1450	1389	23.23
6	A'	1366	1309	77.68
7	A'	1182	1133	16.06
8	A'	970	930	125.62
9	A'	539	517	6.69
10	A"	985	944	36.66
11	A"	805	771	7.66
12	A"	457	438	126.69

Atom	x (Å)	y (Å)
C1	1.136	-0.038
N2	0.000	0.530
O3	-1.031	-0.391
H4	1.252	-1.126
H5	2.004	0.617
H6	-1.821	0.158

	C1	N2	O3	H4	H5	H6
C1		1.2702	2.1957	1.0940	1.0879	2.9634
N2	1.2702		1.3833	2.0766	2.0062	1.8587
O3	2.1957	1.3833		2.3988	3.1987	0.9622
H4	1.0940	2.0766	2.3988		1.8983	3.3308
H5	1.0879	2.0062	3.1987	1.8983		3.8528
H6	2.9634	1.8587	0.9622	3.3308	3.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.608	N2	C1	H4	122.710
N2	C1	H5	116.374	N2	O3	H6	103.373
H4	C1	H5	120.916

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.648
2	N	-0.037
3	O	-0.421
4	H	-0.125
5	H	-0.210
6	H	0.145

	x	y	z	Total
	0.251	-0.172	0.000	0.304
CHELPG
AIM
ESP

	x	y	z
x	5.942	-0.098	0.000
y	-0.098	3.807	0.000
z	0.000	0.000	2.936

<r²>	40.575
(<r²>)^1/2	6.370

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)