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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	-169.632260
Energy at 298.15K	-169.636241
HF Energy	-168.975497
Nuclear repulsion energy	70.645715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3843	3727
2	A'	3519	3413
3	A'	3072	2979
4	A'	1731	1679
5	A'	1411	1368
6	A'	1333	1293
7	A'	1194	1158
8	A'	1060	1028
9	A'	609	590
10	A"	1024	993
11	A"	827	802
12	A"	390	379

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.007	-0.532
N3	1.201	-0.022
H4	-0.331	1.421
H5	-1.849	-0.067
H6	1.825	0.782

	C1	O2	N3	H4	H5	H6
C1		1.3580	1.2665	1.0933	1.9023	1.8685
O2	1.3580		2.2661	2.0669	0.9622	3.1214
N3	1.2665	2.2661		2.1050	3.0507	1.0173
H4	1.0933	2.0669	2.1050		2.1260	2.2485
H5	1.9023	0.9622	3.0507	2.1260		3.7706
H6	1.8685	3.1214	1.0173	2.2485	3.7706

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)/aug-cc-pVTZ

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	108.948	C1	N3	H6	109.317
O2	C1	N3	119.369	O2	C1	H4	114.531
N3	C1	H4	126.099

	hartrees
Energy at 0K	-169.640508
Energy at 298.15K	-169.644646
HF Energy	-168.984589
Nuclear repulsion energy	70.981972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3746	3634
2	A'	3524	3418
3	A'	3140	3045
4	A'	1706	1655
5	A'	1391	1349
6	A'	1374	1333
7	A'	1190	1154
8	A'	1070	1038
9	A'	583	565
10	A"	1038	1007
11	A"	828	804
12	A"	606	587

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.116	-0.338
N3	1.161	-0.095
H4	-0.254	1.479
H5	-0.816	-1.260
H6	1.871	0.632

	C1	O2	N3	H4	H5	H6
C1		1.3492	1.2701	1.0886	1.8681	1.8826
O2	1.3492		2.2892	2.0113	0.9693	3.1401
N3	1.2701	2.2892		2.1166	2.2941	1.0168
H4	1.0886	2.0113	2.1166		2.7961	2.2871
H5	1.8681	0.9693	2.2941	2.7961		3.2861
H6	1.8826	3.1401	1.0168	2.2871	3.2861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.201	C1	N3	H6	110.328
O2	C1	N3	121.814	O2	C1	H4	110.732
N3	C1	H4	127.454

	hartrees
Energy at 0K	-169.635155
Energy at 298.15K	-169.639221
HF Energy	-168.978219
Nuclear repulsion energy	70.568392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3779	3665
2	A'	3441	3337
3	A'	3186	3090
4	A'	1703	1652
5	A'	1404	1362
6	A'	1356	1315
7	A'	1130	1096
8	A'	1077	1044
9	A'	585	567
10	A"	1063	1031
11	A"	840	814
12	A"	495	480

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.104	-0.354
N3	1.228	0.122
H4	-0.298	1.488
H5	-0.821	-1.278
H6	1.358	-0.893

	C1	O2	N3	H4	H5	H6
C1		1.3622	1.2692	1.0853	1.9078	1.9057
O2	1.3622		2.3795	2.0103	0.9665	2.5204
N3	1.2692	2.3795		2.0476	2.4810	1.0228
H4	1.0853	2.0103	2.0476		2.8148	2.8998
H5	1.9078	0.9665	2.4810	2.8148		2.2130
H6	1.9057	2.5204	1.0228	2.8998	2.2130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.834	C1	N3	H6	112.054
O2	C1	N3	129.425	O2	C1	H4	109.931
N3	C1	H4	120.644