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	hartrees
Energy at 0K	-169.812793
Energy at 298.15K	-169.816748
HF Energy	-169.812793
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3702	97.72
2	A'	3253	3118	3.31
3	A'	3122	2992	6.23
4	A'	1743	1671	6.82
5	A'	1452	1392	16.33
6	A'	1360	1303	80.50
7	A'	1184	1135	14.98
8	A'	964	924	127.42
9	A'	533	511	6.42
10	A"	989	948	33.76
11	A"	809	776	6.78
12	A"	441	423	125.88

Atom	x (Å)	y (Å)
C1	1.132	-0.030
N2	0.000	0.527
O3	-1.027	-0.397
H4	1.255	-1.108
H5	1.990	0.624
H6	-1.816	0.148

	C1	N2	O3	H4	H5	H6
C1		1.2610	2.1898	1.0850	1.0789	2.9529
N2	1.2610		1.3812	2.0605	1.9924	1.8549
O3	2.1898	1.3812		2.3902	3.1852	0.9587
H4	1.0850	2.0605	2.3902		1.8813	3.3176
H5	1.0789	1.9924	3.1852	1.8813		3.8356
H6	2.9529	1.8549	0.9587	3.3176	3.8356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.866	N2	C1	H4	122.699
N2	C1	H5	116.532	N2	O3	H6	103.403
H4	C1	H5	120.769

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.691
2	N	-0.212
3	O	-0.268
4	H	0.481
5	H	0.506
6	H	0.183

	x	y	z	Total
	0.249	-0.148	0.000	0.290
CHELPG
AIM
ESP

	x	y	z
x	5.912	-0.065	0.000
y	-0.065	3.828	0.000
z	0.000	0.000	2.971

<r²>	40.311
(<r²>)^1/2	6.349

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)