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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	-169.390722
Energy at 298.15K	-169.394683
HF Energy	-168.893871
Nuclear repulsion energy	70.514390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3603	58.87
2	A'	3515	3339	1.05
3	A'	3095	2939	54.66
4	A'	1811	1720	153.46
5	A'	1481	1407	18.40
6	A'	1376	1307	164.86
7	A'	1237	1175	65.32
8	A'	1093	1038	194.93
9	A'	620	589	1.13
10	A"	1057	1004	9.31
11	A"	852	809	60.59
12	A"	357	339	81.93

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.006	-0.536
N3	1.202	-0.019
H4	-0.335	1.425
H5	-1.857	-0.070
H6	1.827	0.790

	C1	O2	N3	H4	H5	H6
C1		1.3601	1.2662	1.0984	1.9110	1.8730
O2	1.3601		2.2680	2.0727	0.9703	3.1284
N3	1.2662	2.2680		2.1090	3.0599	1.0221
H4	1.0984	2.0727	2.1090		2.1338	2.2541
H5	1.9110	0.9703	3.0599	2.1338		3.7839
H6	1.8730	3.1284	1.0221	2.2541	3.7839

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD=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	109.028	C1	N3	H6	109.412
O2	C1	N3	119.401	O2	C1	H4	114.513
N3	C1	H4	126.086

	hartrees
Energy at 0K	-169.401660
Energy at 298.15K	-169.405827
HF Energy	-168.905539
Nuclear repulsion energy	70.878894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3519	46.39
2	A'	3527	3350	1.51
3	A'	3177	3017	30.37
4	A'	1786	1696	226.98
5	A'	1452	1379	31.56
6	A'	1417	1346	3.11
7	A'	1233	1171	99.54
8	A'	1104	1049	184.59
9	A'	596	566	52.51
10	A"	1068	1014	0.17
11	A"	855	812	33.56
12	A"	631	599	209.75

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.116	-0.340
N3	1.161	-0.094
H4	-0.263	1.482
H5	-0.808	-1.268
H6	1.877	0.635

	C1	O2	N3	H4	H5	H6
C1		1.3509	1.2695	1.0929	1.8724	1.8888
O2	1.3509		2.2900	2.0115	0.9776	3.1475
N3	1.2695	2.2900		2.1234	2.2924	1.0214
H4	1.0929	2.0115	2.1234		2.8031	2.3015
H5	1.8724	0.9776	2.2924	2.8031		3.2907
H6	1.8888	3.1475	1.0214	2.3015	3.2907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.935	C1	N3	H6	110.605
O2	C1	N3	121.796	O2	C1	H4	110.354
N3	C1	H4	127.849

	hartrees
Energy at 0K	-169.396145
Energy at 298.15K
HF Energy	-168.899355
Nuclear repulsion energy	70.440165

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.106	-0.355
N3	1.229	0.126
H4	-0.300	1.488
H5	-0.827	-1.289
H6	1.368	-0.892

	C1	O2	N3	H4	H5	H6
C1		1.3630	1.2689	1.0884	1.9187	1.9103
O2	1.3630		2.3839	2.0118	0.9746	2.5308
N3	1.2689	2.3839		2.0474	2.4968	1.0277
H4	1.0884	2.0118	2.0474		2.8271	2.9060
H5	1.9187	0.9746	2.4968	2.8271		2.2308
H6	1.9103	2.5308	1.0277	2.9060	2.2308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.203	C1	N3	H6	112.137
O2	C1	N3	129.822	O2	C1	H4	109.797
N3	C1	H4	120.381