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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	-169.395741
Energy at 298.15K	-169.399685
HF Energy	-168.892698
Nuclear repulsion energy	70.249158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3753	3601
2	A'	3478	3337
3	A'	3064	2940
4	A'	1769	1697
5	A'	1460	1400
6	A'	1361	1306
7	A'	1223	1173
8	A'	1077	1033
9	A'	609	585
10	A"	1029	987
11	A"	837	803
12	A"	361	346

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-1.010	-0.536
N3	1.206	-0.024
H4	-0.337	1.431
H5	-1.860	-0.062
H6	1.834	0.786

	C1	O2	N3	H4	H5	H6
C1		1.3654	1.2732	1.1008	1.9127	1.8777
O2	1.3654		2.2749	2.0788	0.9727	3.1362
N3	1.2732	2.2749		2.1209	3.0667	1.0248
H4	1.1008	2.0788	2.1209		2.1334	2.2642
H5	1.9127	0.9727	3.0667	2.1334		3.7902
H6	1.8777	3.1362	1.0248	2.2642	3.7902

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD(T)/6-31G*

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	108.614	C1	N3	H6	109.106
O2	C1	N3	119.072	O2	C1	H4	114.475
N3	C1	H4	126.452

	hartrees
Energy at 0K	-169.406637
Energy at 298.15K	-169.410783
HF Energy	-168.904394
Nuclear repulsion energy	70.612054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3659	3510
2	A'	3489	3347
3	A'	3150	3022
4	A'	1743	1672
5	A'	1430	1372
6	A'	1403	1346
7	A'	1217	1167
8	A'	1088	1044
9	A'	585	562
10	A"	1041	999
11	A"	840	806
12	A"	631	605

Atom	x (Å)	y (Å)
C1	0.000	0.425
O2	-1.121	-0.339
N3	1.165	-0.099
H4	-0.264	1.487
H5	-0.806	-1.267
H6	1.883	0.632

	C1	O2	N3	H4	H5	H6
C1		1.3560	1.2767	1.0950	1.8743	1.8940
O2	1.3560		2.2977	2.0170	0.9805	3.1561
N3	1.2767	2.2977		2.1347	2.2912	1.0241
H4	1.0950	2.0170	2.1347		2.8076	2.3113
H5	1.8743	0.9805	2.2912	2.8076		3.2917
H6	1.8940	3.1561	1.0241	2.3113	3.2917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.555	C1	N3	H6	110.329
O2	C1	N3	121.535	O2	C1	H4	110.303
N3	C1	H4	128.162

	hartrees
Energy at 0K	-169.401354
Energy at 298.15K	-169.405422
HF Energy	-168.898096
Nuclear repulsion energy	70.123577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3688	3538
2	A'	3397	3258
3	A'	3215	3084
4	A'	1734	1664
5	A'	1431	1373
6	A'	1388	1332
7	A'	1147	1100
8	A'	1093	1048
9	A'	588	564
10	A"	1077	1033
11	A"	840	806
12	A"	509	489

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.112	-0.356
N3	1.236	0.127
H4	-0.301	1.491
H5	-0.827	-1.291
H6	1.370	-0.895

	C1	O2	N3	H4	H5	H6
C1		1.3695	1.2761	1.0904	1.9207	1.9150
O2	1.3695		2.3979	2.0174	0.9774	2.5404
N3	1.2761	2.3979		2.0550	2.5033	1.0306
H4	1.0904	2.0174	2.0550		2.8310	2.9128
H5	1.9207	0.9774	2.5033	2.8310		2.2324
H6	1.9150	2.5404	1.0306	2.9128	2.2324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.696	C1	N3	H6	111.795
O2	C1	N3	129.984	O2	C1	H4	109.676
N3	C1	H4	120.340