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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.757083
Energy at 298.15K	-169.761087
HF Energy	-169.575839
Nuclear repulsion energy	70.795794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3846	3846	49.47
2	A'	3552	3552	2.50
3	A'	3056	3056	76.50
4	A'	1766	1766	172.52
5	A'	1457	1457	14.38
6	A'	1359	1359	171.59
7	A'	1217	1217	75.59
8	A'	1073	1073	208.53
9	A'	625	625	1.06
10	A"	1049	1049	6.57
11	A"	842	842	71.15
12	A"	397	397	82.94

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.003	-0.535
N3	1.200	-0.014
H4	-0.343	1.417
H5	-1.849	-0.081
H6	1.821	0.789

	C1	O2	N3	H4	H5	H6
C1		1.3546	1.2611	1.0966	1.9048	1.8677
O2	1.3546		2.2638	2.0603	0.9605	3.1194
N3	1.2611	2.2638		2.1039	3.0499	1.0151
H4	1.0966	2.0603	2.1039		2.1239	2.2538
H5	1.9048	0.9605	3.0499	2.1239		3.7724
H6	1.8677	3.1194	1.0151	2.2538	3.7724

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)

	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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.552	C1	N3	H6	109.810
O2	C1	N3	119.827	O2	C1	H4	113.977
N3	C1	H4	126.196

	hartrees
Energy at 0K	-169.762488
Energy at 298.15K	-169.766597
HF Energy	-169.580909
Nuclear repulsion energy	70.684364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3772	19.85
2	A'	3462	3462	9.52
3	A'	3213	3213	14.64
4	A'	1728	1728	258.98
5	A'	1434	1434	0.36
6	A'	1372	1372	28.78
7	A'	1146	1146	273.79
8	A'	1092	1092	55.32
9	A'	594	594	37.25
10	A"	1089	1089	82.13
11	A"	854	854	56.26
12	A"	542	542	90.62

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.102	-0.355
N3	1.226	0.129
H4	-0.306	1.479
H5	-0.840	-1.284
H6	1.380	-0.881

	C1	O2	N3	H4	H5	H6
C1		1.3575	1.2647	1.0856	1.9150	1.9088
O2	1.3575		2.3786	1.9992	0.9654	2.5379
N3	1.2647	2.3786		2.0424	2.5029	1.0217
H4	1.0856	1.9992	2.0424		2.8137	2.9007
H5	1.9150	0.9654	2.5029	2.8137		2.2561
H6	1.9088	2.5379	1.0217	2.9007	2.2561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.905	C1	N3	H6	112.774
O2	C1	N3	130.182	O2	C1	H4	109.322
N3	C1	H4	120.496