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	hartrees
Energy at 0K	-169.806655
Energy at 298.15K	-169.810615
HF Energy	-169.806655
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3701	95.47
2	A'	3262	3121	3.71
3	A'	3130	2995	5.06
4	A'	1748	1673	6.14
5	A'	1457	1394	15.24
6	A'	1363	1304	90.26
7	A'	1191	1140	11.49
8	A'	956	915	130.42
9	A'	532	509	5.84
10	A"	993	950	38.42
11	A"	810	775	6.48
12	A"	451	431	148.63

Atom	x (Å)	y (Å)
C1	1.132	-0.028
N2	0.000	0.528
O3	-1.028	-0.400
H4	1.257	-1.107
H5	1.991	0.627
H6	-1.816	0.148

	C1	N2	O3	H4	H5	H6
C1		1.2613	2.1916	1.0861	1.0800	2.9534
N2	1.2613		1.3849	2.0627	1.9930	1.8556
O3	2.1916	1.3849		2.3922	3.1884	0.9599
H4	1.0861	2.0627	2.3922		1.8826	3.3199
H5	1.0800	1.9930	3.1884	1.8826		3.8368
H6	2.9534	1.8556	0.9599	3.3199	3.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.748	N2	C1	H4	122.809
N2	C1	H5	116.483	N2	O3	H6	103.129
H4	C1	H5	120.708

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B1B95/TZVP

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	-0.180
2	N	-0.058
3	O	-0.303
4	H	0.112
5	H	0.135
6	H	0.293

	x	y	z	Total
	0.203	-0.066	0.000	0.214
CHELPG
AIM
ESP

	x	y	z
x	5.473	-0.172	0.000
y	-0.172	3.220	0.000
z	0.000	0.000	2.190

<r²>	40.306
(<r²>)^1/2	6.349

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)