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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	-169.617321
Energy at 298.15K	-169.621306
HF Energy	-168.971405
Nuclear repulsion energy	70.682084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3864	3666
2	A'	3528	3346
3	A'	3068	2911
4	A'	1746	1656
5	A'	1421	1348
6	A'	1343	1274
7	A'	1200	1138
8	A'	1066	1011
9	A'	610	579
10	A"	1034	981
11	A"	832	789
12	A"	387	367

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.007	-0.534
N3	1.202	-0.020
H4	-0.335	1.418
H5	-1.843	-0.061
H6	1.815	0.791

	C1	O2	N3	H4	H5	H6
C1		1.3577	1.2660	1.0932	1.8939	1.8613
O2	1.3577		2.2678	2.0642	0.9608	3.1170
N3	1.2660	2.2678		2.1044	3.0450	1.0164
H4	1.0932	2.0642	2.1044		2.1117	2.2388
H5	1.8939	0.9608	3.0450	2.1117		3.7551
H6	1.8613	3.1170	1.0164	2.2388	3.7551

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD(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	108.325	C1	N3	H6	108.786
O2	C1	N3	119.576	O2	C1	H4	114.325
N3	C1	H4	126.098

	hartrees
Energy at 0K	-169.626120
Energy at 298.15K	-169.630269
HF Energy	-168.980986
Nuclear repulsion energy	71.037549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3766	3572
2	A'	3533	3351
3	A'	3139	2978
4	A'	1720	1631
5	A'	1402	1330
6	A'	1384	1312
7	A'	1195	1133
8	A'	1075	1020
9	A'	583	553
10	A"	1048	994
11	A"	835	792
12	A"	615	583

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.115	-0.339
N3	1.160	-0.095
H4	-0.256	1.477
H5	-0.806	-1.256
H6	1.863	0.638

	C1	O2	N3	H4	H5	H6
C1		1.3489	1.2694	1.0883	1.8593	1.8761
O2	1.3489		2.2887	2.0093	0.9680	3.1348
N3	1.2694	2.2887		2.1165	2.2831	1.0158
H4	1.0883	2.0093	2.1165		2.7882	2.2797
H5	1.8593	0.9680	2.2831	2.7882		3.2728
H6	1.8761	3.1348	1.0158	2.2797	3.2728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.564	C1	N3	H6	109.867
O2	C1	N3	121.849	O2	C1	H4	110.609
N3	C1	H4	127.542

	hartrees
Energy at 0K	-169.621144
Energy at 298.15K	-169.625229
HF Energy	-168.974892
Nuclear repulsion energy	70.636649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3795	3600
2	A'	3442	3265
3	A'	3190	3026
4	A'	1715	1626
5	A'	1412	1340
6	A'	1369	1299
7	A'	1135	1077
8	A'	1086	1030
9	A'	589	559
10	A"	1076	1021
11	A"	847	804
12	A"	507	481

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	1.345	-0.895

	C1	O2	N3	H4	H5	H6
C1		1.3611	1.2688	1.0848	1.8987	1.8973
O2	1.3611		2.3784	2.0096	0.9654	2.5076
N3	1.2688	2.3784		2.0462	2.4694	1.0225
H4	1.0848	2.0096	2.0462		2.8079	2.8925
H5	1.8987	0.9654	2.4694	2.8079		2.1890
H6	1.8973	2.5076	1.0225	2.8925	2.1890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.195	C1	N3	H6	111.347
O2	C1	N3	129.442	O2	C1	H4	109.977
N3	C1	H4	120.580