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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	-169.395139
Energy at 298.15K	-169.399083
HF Energy	-168.892774
Nuclear repulsion energy	70.267748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3756	3614
2	A'	3478	3346
3	A'	3067	2951
4	A'	1771	1704
5	A'	1462	1406
6	A'	1363	1311
7	A'	1225	1178
8	A'	1079	1038
9	A'	610	587
10	A"	1031	992
11	A"	838	806
12	A"	359	345

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-1.010	-0.535
N3	1.206	-0.024
H4	-0.336	1.431
H5	-1.860	-0.062
H6	1.833	0.786

	C1	O2	N3	H4	H5	H6
C1		1.3649	1.2729	1.1005	1.9125	1.8773
O2	1.3649		2.2743	2.0784	0.9726	3.1355
N3	1.2729	2.2743		2.1200	3.0663	1.0249
H4	1.1005	2.0784	2.1200		2.1337	2.2630
H5	1.9125	0.9726	3.0663	2.1337		3.7896
H6	1.8773	3.1355	1.0249	2.2630	3.7896

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(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	108.649	C1	N3	H6	109.095
O2	C1	N3	119.090	O2	C1	H4	114.498
N3	C1	H4	126.412

	hartrees
Energy at 0K	-169.406031
Energy at 298.15K	-169.410178
HF Energy	-168.904472
Nuclear repulsion energy	70.630448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3662	3523
2	A'	3490	3357
3	A'	3152	3032
4	A'	1745	1679
5	A'	1432	1378
6	A'	1405	1352
7	A'	1218	1172
8	A'	1090	1049
9	A'	586	564
10	A"	1043	1003
11	A"	841	809
12	A"	630	606

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.120	-0.339
N3	1.164	-0.098
H4	-0.264	1.487
H5	-0.806	-1.267
H6	1.882	0.632

	C1	O2	N3	H4	H5	H6
C1		1.3555	1.2763	1.0949	1.8742	1.8935
O2	1.3555		2.2972	2.0166	0.9803	3.1554
N3	1.2763	2.2972		2.1339	2.2914	1.0241
H4	1.0949	2.0166	2.1339		2.8074	2.3100
H5	1.8742	0.9803	2.2914	2.8074		3.2918
H6	1.8935	3.1554	1.0241	2.3100	3.2918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.592	C1	N3	H6	110.318
O2	C1	N3	121.553	O2	C1	H4	110.320
N3	C1	H4	128.127

	hartrees
Energy at 0K	-169.400722
Energy at 298.15K	-169.404790
HF Energy	-168.898189
Nuclear repulsion energy	70.149036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3691	3551
2	A'	3397	3268
3	A'	3216	3094
4	A'	1737	1671
5	A'	1432	1378
6	A'	1390	1338
7	A'	1149	1105
8	A'	1096	1054
9	A'	589	567
10	A"	1078	1037
11	A"	841	809
12	A"	508	489

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.112	-0.356
N3	1.236	0.127
H4	-0.300	1.491
H5	-0.827	-1.291
H6	1.369	-0.895

	C1	O2	N3	H4	H5	H6
C1		1.3688	1.2757	1.0903	1.9204	1.9145
O2	1.3688		2.3966	2.0170	0.9773	2.5389
N3	1.2757	2.3966		2.0545	2.5026	1.0306
H4	1.0903	2.0170	2.0545		2.8308	2.9122
H5	1.9204	0.9773	2.5026	2.8308		2.2312
H6	1.9145	2.5389	1.0306	2.9122	2.2312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.737	C1	N3	H6	111.782
O2	C1	N3	129.962	O2	C1	H4	109.701
N3	C1	H4	120.336