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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	-169.405436
Energy at 298.15K	-169.409383
HF Energy	-168.892984
Nuclear repulsion energy	70.321931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3757	3647
2	A'	3480	3378
3	A'	3068	2978
4	A'	1774	1722
5	A'	1462	1419
6	A'	1363	1323
7	A'	1225	1189
8	A'	1080	1048
9	A'	611	593
10	A"	1032	1002
11	A"	839	814
12	A"	360	350

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.009	-0.535
N3	1.205	-0.024
H4	-0.336	1.430
H5	-1.859	-0.063
H6	1.833	0.786

	C1	O2	N3	H4	H5	H6
C1		1.3634	1.2717	1.1003	1.9118	1.8768
O2	1.3634		2.2725	2.0769	0.9724	3.1339
N3	1.2717	2.2725		2.1184	3.0647	1.0245
H4	1.1003	2.0769	2.1184		2.1329	2.2621
H5	1.9118	0.9724	3.0647	2.1329		3.7884
H6	1.8768	3.1339	1.0245	2.2621	3.7884

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)=FULL/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	108.702	C1	N3	H6	109.165
O2	C1	N3	119.130	O2	C1	H4	114.493
N3	C1	H4	126.377

	hartrees
Energy at 0K	-169.416356
Energy at 298.15K	-169.420506
HF Energy	-168.904671
Nuclear repulsion energy	70.684254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3663	3555
2	A'	3492	3390
3	A'	3152	3060
4	A'	1748	1697
5	A'	1433	1391
6	A'	1405	1364
7	A'	1219	1183
8	A'	1091	1059
9	A'	587	570
10	A"	1044	1014
11	A"	843	818
12	A"	632	614

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.119	-0.338
N3	1.163	-0.098
H4	-0.263	1.486
H5	-0.807	-1.267
H6	1.882	0.631

	C1	O2	N3	H4	H5	H6
C1		1.3541	1.2751	1.0946	1.8734	1.8931
O2	1.3541		2.2953	2.0152	0.9802	3.1537
N3	1.2751	2.2953		2.1323	2.2905	1.0238
H4	1.0946	2.0152	2.1323		2.8064	2.3093
H5	1.8734	0.9802	2.2905	2.8064		3.2909
H6	1.8931	3.1537	1.0238	2.3093	3.2909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.630	C1	N3	H6	110.391
O2	C1	N3	121.588	O2	C1	H4	110.318
N3	C1	H4	128.094

	hartrees
Energy at 0K	-169.411026
Energy at 298.15K	-169.415098
HF Energy	-168.898399
Nuclear repulsion energy	70.205594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3692	3583
2	A'	3399	3299
3	A'	3217	3122
4	A'	1741	1690
5	A'	1433	1391
6	A'	1391	1350
7	A'	1148	1115
8	A'	1098	1065
9	A'	590	573
10	A"	1079	1047
11	A"	844	819
12	A"	510	495

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.111	-0.355
N3	1.235	0.126
H4	-0.300	1.490
H5	-0.827	-1.290
H6	1.369	-0.895

	C1	O2	N3	H4	H5	H6
C1		1.3673	1.2745	1.0900	1.9196	1.9139
O2	1.3673		2.3943	2.0155	0.9772	2.5379
N3	1.2745	2.3943		2.0531	2.5013	1.0304
H4	1.0900	2.0155	2.0531		2.8298	2.9113
H5	1.9196	0.9772	2.5013	2.8298		2.2311
H6	1.9139	2.5379	1.0304	2.9113	2.2311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.788	C1	N3	H6	111.841
O2	C1	N3	129.976	O2	C1	H4	109.702
N3	C1	H4	120.322