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	hartrees
Energy at 0K	-168.871056
Energy at 298.15K	-168.874870
HF Energy	-168.871056
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3350	19.10
2	A'	3236	3125	8.50
3	A'	3126	3019	2.03
4	A'	1630	1574	2.43
5	A'	1468	1418	5.25
6	A'	1321	1275	86.41
7	A'	1172	1131	6.39
8	A'	875	845	72.24
9	A'	489	472	8.57
10	A"	981	948	61.80
11	A"	789	762	4.47
12	A"	378	365	150.92

Atom	x (Å)	y (Å)
C1	1.157	0.011
N2	0.000	0.579
O3	-1.048	-0.476
H4	1.296	-1.068
H5	2.022	0.665
H6	-1.869	0.095

	C1	N2	O3	H4	H5	H6
C1		1.2886	2.2581	1.0874	1.0845	3.0273
N2	1.2886		1.4869	2.0952	2.0236	1.9311
O3	2.2581	1.4869		2.4178	3.2752	0.9996
H4	1.0874	2.0952	2.4178		1.8784	3.3719
H5	1.0845	2.0236	3.2752	1.8784		3.9328
H6	3.0273	1.9311	0.9996	3.3719	3.9328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	108.685	N2	C1	H4	123.503
N2	C1	H5	116.758	N2	O3	H6	100.059
H4	C1	H5	119.739

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: TPSSh/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	-0.165
2	N	-0.223
3	O	-0.435
4	H	0.222
5	H	0.230
6	H	0.371

	x	y	z	Total
	0.245	0.049	0.000	0.249
CHELPG
AIM
ESP

	x	y	z
x	5.285	-0.022	0.000
y	-0.022	2.596	0.000
z	0.000	0.000	0.964

<r²>	42.008
(<r²>)^1/2	6.481

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)