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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	-169.518838
Energy at 298.15K	-169.522766
HF Energy	-168.963674
Nuclear repulsion energy	70.579477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3859	3715
2	A'	3521	3389
3	A'	3079	2964
4	A'	1743	1677
5	A'	1451	1397
6	A'	1355	1304
7	A'	1207	1161
8	A'	1065	1025
9	A'	617	594
10	A"	1028	989
11	A"	823	792
12	A"	334	321

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.006	-0.538
N3	1.203	-0.017
H4	-0.337	1.420
H5	-1.845	-0.065
H6	1.811	0.800

	C1	O2	N3	H4	H5	H6
C1		1.3613	1.2665	1.0948	1.8975	1.8593
O2	1.3613		2.2698	2.0696	0.9632	3.1189
N3	1.2665	2.2698		2.1068	3.0484	1.0189
H4	1.0948	2.0696	2.1068		2.1164	2.2357
H5	1.8975	0.9632	3.0484	2.1164		3.7568
H6	1.8593	3.1189	1.0189	2.2357	3.7568

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)/TZVP

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	108.216	C1	N3	H6	108.406
O2	C1	N3	119.435	O2	C1	H4	114.407
N3	C1	H4	126.158

	hartrees
Energy at 0K	-169.528324
Energy at 298.15K	-169.532459
HF Energy	-168.974506
Nuclear repulsion energy	70.938899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3769	3628
2	A'	3531	3399
3	A'	3156	3037
4	A'	1718	1654
5	A'	1426	1372
6	A'	1396	1343
7	A'	1207	1162
8	A'	1074	1034
9	A'	592	569
10	A"	1040	1001
11	A"	822	791
12	A"	591	569

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.116	-0.342
N3	1.162	-0.093
H4	-0.260	1.478
H5	-0.808	-1.262
H6	1.863	0.645

	C1	O2	N3	H4	H5	H6
C1		1.3515	1.2700	1.0894	1.8666	1.8765
O2	1.3515		2.2912	2.0116	0.9700	3.1382
N3	1.2700	2.2912		2.1190	2.2909	1.0179
H4	1.0894	2.0116	2.1190		2.7947	2.2807
H5	1.8666	0.9700	2.2909	2.7947		3.2822
H6	1.8765	3.1382	1.0179	2.2807	3.2822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.860	C1	N3	H6	109.710
O2	C1	N3	121.818	O2	C1	H4	110.537
N3	C1	H4	127.645

	hartrees
Energy at 0K	-169.522313
Energy at 298.15K	-169.526366
HF Energy	-168.967547
Nuclear repulsion energy	70.538379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3796	3653
2	A'	3439	3310
3	A'	3214	3094
4	A'	1711	1647
5	A'	1445	1390
6	A'	1364	1313
7	A'	1148	1105
8	A'	1079	1039
9	A'	589	567
10	A"	1077	1037
11	A"	816	785
12	A"	480	462

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.104	-0.358
N3	1.228	0.126
H4	-0.301	1.487
H5	-0.811	-1.280
H6	1.343	-0.893

	C1	O2	N3	H4	H5	H6
C1		1.3646	1.2692	1.0850	1.9058	1.8952
O2	1.3646		2.3816	2.0119	0.9675	2.5042
N3	1.2692	2.3816		2.0478	2.4767	1.0247
H4	1.0850	2.0119	2.0478		2.8136	2.8925
H5	1.9058	0.9675	2.4767	2.8136		2.1881
H6	1.8952	2.5042	1.0247	2.8925	2.1881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.410	C1	N3	H6	110.969
O2	C1	N3	129.411	O2	C1	H4	109.906
N3	C1	H4	120.683