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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	-169.721487
Energy at 298.15K	-169.725473
HF Energy	-169.554549
Nuclear repulsion energy	70.601738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3677	82.15
2	A'	3571	3396	10.44
3	A'	3096	2945	56.23
4	A'	1755	1669	220.32
5	A'	1440	1369	8.40
6	A'	1333	1268	166.16
7	A'	1191	1132	49.74
8	A'	1064	1012	221.16
9	A'	615	585	1.67
10	A"	1036	986	2.92
11	A"	831	791	80.73
12	A"	397	377	79.45

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.007	-0.532
N3	1.202	-0.019
H4	-0.335	1.420
H5	-1.858	-0.079
H6	1.831	0.780

	C1	O2	N3	H4	H5	H6
C1		1.3576	1.2666	1.0944	1.9138	1.8749
O2	1.3576		2.2680	2.0649	0.9646	3.1268
N3	1.2666	2.2680		2.1064	3.0614	1.0169
H4	1.0944	2.0649	2.1064		2.1374	2.2593
H5	1.9138	0.9646	3.0614	2.1374		3.7884
H6	1.8749	3.1268	1.0169	2.2593	3.7884

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/6-31+G**

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	109.847	C1	N3	H6	109.894
O2	C1	N3	119.556	O2	C1	H4	114.303
N3	C1	H4	126.142

	hartrees
Energy at 0K	-169.725080
Energy at 298.15K	-169.729152
HF Energy	-169.558003
Nuclear repulsion energy	70.468346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3616	39.54
2	A'	3491	3320	7.62
3	A'	3244	3085	7.92
4	A'	1720	1636	295.39
5	A'	1424	1354	0.45
6	A'	1336	1271	38.03
7	A'	1118	1063	264.08
8	A'	1081	1028	51.81
9	A'	585	556	38.28
10	A"	1083	1030	74.87
11	A"	843	802	55.63
12	A"	514	489	86.73

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.105	-0.356
N3	1.230	0.126
H4	-0.302	1.484
H5	-0.840	-1.287
H6	1.376	-0.886

	C1	O2	N3	H4	H5	H6
C1		1.3631	1.2698	1.0845	1.9230	1.9129
O2	1.3631		2.3840	2.0069	0.9688	2.5377
N3	1.2698	2.3840		2.0474	2.5063	1.0224
H4	1.0845	2.0069	2.0474		2.8229	2.9043
H5	1.9230	0.9688	2.5063	2.8229		2.2527
H6	1.9129	2.5377	1.0224	2.9043	2.2527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.954	C1	N3	H6	112.687
O2	C1	N3	129.734	O2	C1	H4	109.634
N3	C1	H4	120.631