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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	-169.438869
Energy at 298.15K	-169.442819
HF Energy	-168.915295
Nuclear repulsion energy	70.215716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3856	3775
2	A'	3494	3420
3	A'	3055	2990
4	A'	1759	1721
5	A'	1425	1395
6	A'	1352	1324
7	A'	1205	1180
8	A'	1075	1052
9	A'	607	594
10	A"	1025	1003
11	A"	827	810
12	A"	359	351

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.014	-0.532
N3	1.210	-0.031
H4	-0.334	1.438
H5	-1.845	-0.039
H6	1.820	0.798

	C1	O2	N3	H4	H5	H6
C1		1.3629	1.2776	1.1098	1.8924	1.8672
O2	1.3629		2.2793	2.0835	0.9665	3.1298
N3	1.2776	2.2793		2.1307	3.0554	1.0288
H4	1.1098	2.0835	2.1307		2.1136	2.2466
H5	1.8924	0.9665	3.0554	2.1136		3.7596
H6	1.8672	3.1298	1.0288	2.2466	3.7596

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)/cc-pVDZ

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	107.432	C1	N3	H6	107.621
O2	C1	N3	119.323	O2	C1	H4	114.443
N3	C1	H4	126.234

	hartrees
Energy at 0K	-169.448666
Energy at 298.15K	-169.452812
HF Energy	-168.925997
Nuclear repulsion energy	70.575839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3751	3671
2	A'	3502	3428
3	A'	3133	3066
4	A'	1737	1700
5	A'	1404	1375
6	A'	1389	1360
7	A'	1203	1178
8	A'	1083	1060
9	A'	577	565
10	A"	1037	1015
11	A"	831	813
12	A"	623	610

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.123	-0.335
N3	1.168	-0.105
H4	-0.261	1.495
H5	-0.800	-1.255
H6	1.870	0.646

	C1	O2	N3	H4	H5	H6
C1		1.3540	1.2806	1.1046	1.8573	1.8838
O2	1.3540		2.3018	2.0226	0.9745	3.1499
N3	1.2806	2.3018		2.1446	2.2788	1.0282
H4	1.1046	2.0226	2.1446		2.8017	2.2947
H5	1.8573	0.9745	2.2788	2.8017		3.2775
H6	1.8838	3.1499	1.0282	2.2947	3.2775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.626	C1	N3	H6	108.876
O2	C1	N3	121.759	O2	C1	H4	110.295
N3	C1	H4	127.946

	hartrees
Energy at 0K	-169.444396
Energy at 298.15K	-169.448479
HF Energy	-168.920421
Nuclear repulsion energy	70.184925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3778	3698
2	A'	3405	3333
3	A'	3194	3126
4	A'	1730	1693
5	A'	1408	1378
6	A'	1379	1350
7	A'	1150	1126
8	A'	1099	1076
9	A'	577	565
10	A"	1072	1050
11	A"	838	820
12	A"	518	507

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.112	-0.350
N3	1.238	0.118
H4	-0.296	1.503
H5	-0.807	-1.273
H6	1.331	-0.914

	C1	O2	N3	H4	H5	H6
C1		1.3653	1.2800	1.1004	1.8960	1.9001
O2	1.3653		2.3959	2.0239	0.9719	2.5066
N3	1.2800	2.3959		2.0668	2.4733	1.0355
H4	1.1004	2.0239	2.0668		2.8220	2.9128
H5	1.8960	0.9719	2.4733	2.8220		2.1680
H6	1.9001	2.5066	1.0355	2.9128	2.1680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.235	C1	N3	H6	109.838
O2	C1	N3	129.807	O2	C1	H4	109.869
N3	C1	H4	120.324