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	hartrees
Energy at 0K	-168.792186
Energy at 298.15K	-168.796059
HF Energy	-168.792186
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3396	31.04
2	A'	3275	3133	5.69
3	A'	3162	3026	0.62
4	A'	1685	1612	1.70
5	A'	1478	1414	7.91
6	A'	1342	1284	91.01
7	A'	1187	1135	6.61
8	A'	908	869	76.38
9	A'	502	480	8.97
10	A"	1011	967	60.36
11	A"	802	768	2.88
12	A"	399	382	166.31

Atom	x (Å)	y (Å)
C1	1.147	0.007
N2	0.000	0.569
O3	-1.039	-0.463
H4	1.279	-1.069
H5	2.012	0.655
H6	-1.860	0.092

	C1	N2	O3	H4	H5	H6
C1		1.2767	2.2359	1.0841	1.0810	3.0075
N2	1.2767		1.4643	2.0778	2.0139	1.9195
O3	2.2359	1.4643		2.3963	3.2497	0.9909
H4	1.0841	2.0778	2.3963		1.8731	3.3468
H5	1.0810	2.0139	3.2497	1.8731		3.9122
H6	3.0075	1.9195	0.9909	3.3468	3.9122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	109.127	N2	C1	H4	123.107
N2	C1	H5	117.095	N2	O3	H6	101.099
H4	C1	H5	119.798

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B1B95/3-21G

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	-0.169
2	N	-0.216
3	O	-0.455
4	H	0.226
5	H	0.233
6	H	0.381

	x	y	z	Total
	0.230	0.062	0.000	0.238
CHELPG
AIM
ESP

	x	y	z
x	5.106	-0.045	0.000
y	-0.045	2.516	0.000
z	0.000	0.000	0.956

<r²>	41.367
(<r²>)^1/2	6.432

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)