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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

	hartrees
Energy at 0K	-168.242491
Energy at 298.15K	-168.246358
HF Energy	-167.940597
Nuclear repulsion energy	69.847142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3417	22.97
2	A'	3466	3225	0.93
3	A'	3094	2879	55.89
4	A'	1816	1690	103.04
5	A'	1497	1393	9.55
6	A'	1339	1246	130.13
7	A'	1217	1132	80.64
8	A'	1034	962	265.53
9	A'	629	585	1.20
10	A"	1116	1039	7.84
11	A"	864	804	63.44
12	A"	268	249	101.94

Atom	x (Å)	y (Å)
C1	0.000	0.391
O2	-1.008	-0.566
N3	1.205	0.015
H4	-0.360	1.423
H5	-1.889	-0.133
H6	1.879	0.786

	C1	O2	N3	H4	H5	H6
C1		1.3902	1.2627	1.0930	1.9603	1.9202
O2	1.3902		2.2882	2.0920	0.9809	3.1882
N3	1.2627	2.2882		2.1059	3.0974	1.0243
H4	1.0930	2.0920	2.1059		2.1818	2.3285
H5	1.9603	0.9809	3.0974	2.1818		3.8786
H6	1.9202	3.1882	1.0243	2.3285	3.8786

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CID/3-21G*

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	110.344	C1	N3	H6	113.800
O2	C1	N3	119.127	O2	C1	H4	114.268
N3	C1	H4	126.604

	hartrees
Energy at 0K	-168.255891
Energy at 298.15K	-168.260059
HF Energy	-167.955177
Nuclear repulsion energy	70.200431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3373	18.94
2	A'	3486	3244	1.22
3	A'	3195	2973	31.41
4	A'	1772	1649	147.29
5	A'	1464	1362	27.62
6	A'	1442	1342	34.87
7	A'	1209	1125	73.87
8	A'	1045	972	231.11
9	A'	592	551	55.34
10	A"	1122	1044	0.11
11	A"	868	807	55.95
12	A"	622	579	240.05

Atom	x (Å)	y (Å)
C1	0.000	0.432
O2	-1.122	-0.374
N3	1.168	-0.056
H4	-0.304	1.474
H5	-0.819	-1.314
H6	1.924	0.632

	C1	O2	N3	H4	H5	H6
C1		1.3812	1.2652	1.0860	1.9285	1.9344
O2	1.3812		2.3112	2.0212	0.9871	3.2077
N3	1.2652	2.3112		2.1230	2.3519	1.0226
H4	1.0860	2.0212	2.1230		2.8355	2.3819
H5	1.9285	0.9871	2.3519	2.8355		3.3637
H6	1.9344	3.2077	1.0226	2.3819	3.3637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.877	C1	N3	H6	115.042
O2	C1	N3	121.632	O2	C1	H4	109.435
N3	C1	H4	128.933

	hartrees
Energy at 0K	-168.251638
Energy at 298.15K	-168.255704
HF Energy	-167.949989
Nuclear repulsion energy	69.687849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3369	5.53
2	A'	3399	3162	7.67
3	A'	3274	3046	12.86
4	A'	1756	1634	132.74
5	A'	1478	1375	2.07
6	A'	1392	1295	19.93
7	A'	1171	1090	245.57
8	A'	1050	977	131.02
9	A'	593	552	40.31
10	A"	1141	1062	87.09
11	A"	885	824	55.24
12	A"	469	437	137.34

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.114	-0.390
N3	1.233	0.162
H4	-0.334	1.476
H5	-0.847	-1.339
H6	1.459	-0.843

	C1	O2	N3	H4	H5	H6
C1		1.3945	1.2659	1.0802	1.9785	1.9482
O2	1.3945		2.4109	2.0230	0.9856	2.6117
N3	1.2659	2.4109		2.0449	2.5652	1.0299
H4	1.0802	2.0230	2.0449		2.8618	2.9308
H5	1.9785	0.9856	2.5652	2.8618		2.3582
H6	1.9482	2.6117	1.0299	2.9308	2.3582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.294	C1	N3	H6	115.737
O2	C1	N3	129.910	O2	C1	H4	109.003
N3	C1	H4	121.087