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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	-169.616570
Energy at 298.15K	-169.620555
HF Energy	-168.971481
Nuclear repulsion energy	70.703106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3868	3770
2	A'	3528	3439
3	A'	3071	2993
4	A'	1749	1705
5	A'	1423	1388
6	A'	1344	1311
7	A'	1201	1171
8	A'	1068	1041
9	A'	611	596
10	A"	1035	1009
11	A"	833	812
12	A"	385	376

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.006	-0.534
N3	1.202	-0.020
H4	-0.334	1.418
H5	-1.842	-0.061
H6	1.814	0.791

	C1	O2	N3	H4	H5	H6
C1		1.3571	1.2656	1.0930	1.8938	1.8608
O2	1.3571		2.2672	2.0639	0.9606	3.1161
N3	1.2656	2.2672		2.1035	3.0446	1.0163
H4	1.0930	2.0639	2.1035		2.1124	2.2373
H5	1.8938	0.9606	3.0446	2.1124		3.7545
H6	1.8608	3.1161	1.0163	2.2373	3.7545

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)/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	108.379	C1	N3	H6	108.771
O2	C1	N3	119.597	O2	C1	H4	114.354
N3	C1	H4	126.049

	hartrees
Energy at 0K	-169.625372
Energy at 298.15K	-169.629523
HF Energy	-168.981063
Nuclear repulsion energy	71.058357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3770	3675
2	A'	3534	3445
3	A'	3141	3061
4	A'	1723	1680
5	A'	1404	1369
6	A'	1385	1350
7	A'	1196	1166
8	A'	1077	1050
9	A'	584	569
10	A"	1050	1023
11	A"	836	815
12	A"	614	599

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.115	-0.339
N3	1.160	-0.095
H4	-0.256	1.477
H5	-0.807	-1.256
H6	1.863	0.638

	C1	O2	N3	H4	H5	H6
C1		1.3483	1.2690	1.0882	1.8593	1.8756
O2	1.3483		2.2880	2.0090	0.9677	3.1340
N3	1.2690	2.2880		2.1157	2.2834	1.0158
H4	1.0882	2.0090	2.1157		2.7880	2.2785
H5	1.8593	0.9677	2.2834	2.7880		3.2730
H6	1.8756	3.1340	1.0158	2.2785	3.2730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.614	C1	N3	H6	109.861
O2	C1	N3	121.869	O2	C1	H4	110.628
N3	C1	H4	127.504

	hartrees
Energy at 0K	-169.620374
Energy at 298.15K	-169.624460
HF Energy	-168.974981
Nuclear repulsion energy	70.663405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3799	3703
2	A'	3443	3356
3	A'	3191	3110
4	A'	1718	1675
5	A'	1414	1378
6	A'	1371	1337
7	A'	1137	1108
8	A'	1089	1061
9	A'	590	576
10	A"	1078	1050
11	A"	849	827
12	A"	506	493

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.103	-0.353
N3	1.227	0.121
H4	-0.296	1.487
H5	-0.811	-1.273
H6	1.344	-0.895

	C1	O2	N3	H4	H5	H6
C1		1.3604	1.2683	1.0847	1.8985	1.8968
O2	1.3604		2.3772	2.0092	0.9652	2.5064
N3	1.2683	2.3772		2.0456	2.4690	1.0225
H4	1.0847	2.0092	2.0456		2.8078	2.8919
H5	1.8985	0.9652	2.4690	2.8078		2.1884
H6	1.8968	2.5064	1.0225	2.8919	2.1884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.250	C1	N3	H6	111.341
O2	C1	N3	129.428	O2	C1	H4	110.005
N3	C1	H4	120.567