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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	-169.633053
Energy at 298.15K	-169.637035
HF Energy	-168.975414
Nuclear repulsion energy	70.622798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3839	3711
2	A'	3518	3402
3	A'	3070	2968
4	A'	1728	1670
5	A'	1409	1362
6	A'	1331	1287
7	A'	1192	1153
8	A'	1057	1022
9	A'	608	588
10	A"	1022	988
11	A"	826	798
12	A"	392	379

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.007	-0.533
N3	1.202	-0.022
H4	-0.332	1.421
H5	-1.849	-0.067
H6	1.825	0.782

	C1	O2	N3	H4	H5	H6
C1		1.3587	1.2669	1.0934	1.9025	1.8688
O2	1.3587		2.2668	2.0674	0.9625	3.1222
N3	1.2669	2.2668		2.1059	3.0513	1.0173
H4	1.0934	2.0674	2.1059		2.1258	2.2496
H5	1.9025	0.9625	3.0513	2.1258		3.7712
H6	1.8688	3.1222	1.0173	2.2496	3.7712

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD(T)/aug-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	108.901	C1	N3	H6	109.316
O2	C1	N3	119.348	O2	C1	H4	114.510
N3	C1	H4	126.142

	hartrees
Energy at 0K	-169.641292
Energy at 298.15K	-169.645429
HF Energy	-168.984508
Nuclear repulsion energy	70.960061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3742	3618
2	A'	3523	3406
3	A'	3138	3034
4	A'	1703	1646
5	A'	1389	1343
6	A'	1373	1327
7	A'	1188	1149
8	A'	1068	1032
9	A'	582	563
10	A"	1037	1002
11	A"	827	800
12	A"	606	586

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.116	-0.339
N3	1.161	-0.095
H4	-0.254	1.479
H5	-0.815	-1.260
H6	1.871	0.632

	C1	O2	N3	H4	H5	H6
C1		1.3498	1.2706	1.0887	1.8683	1.8831
O2	1.3498		2.2899	2.0117	0.9696	3.1410
N3	1.2706	2.2899		2.1174	2.2939	1.0168
H4	1.0887	2.0117	2.1174		2.7964	2.2882
H5	1.8683	0.9696	2.2939	2.7964		3.2861
H6	1.8831	3.1410	1.0168	2.2882	3.2861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.157	C1	N3	H6	110.334
O2	C1	N3	121.796	O2	C1	H4	110.715
N3	C1	H4	127.489

	hartrees
Energy at 0K	-169.635961
Energy at 298.15K	-169.640029
HF Energy	-168.978128
Nuclear repulsion energy	70.539369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3776	3650
2	A'	3440	3326
3	A'	3185	3080
4	A'	1700	1644
5	A'	1404	1358
6	A'	1354	1309
7	A'	1128	1090
8	A'	1074	1039
9	A'	585	566
10	A"	1063	1028
11	A"	839	812
12	A"	499	483

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.105	-0.354
N3	1.228	0.122
H4	-0.298	1.488
H5	-0.821	-1.278
H6	1.359	-0.892

	C1	O2	N3	H4	H5	H6
C1		1.3630	1.2696	1.0854	1.9081	1.9063
O2	1.3630		2.3807	2.0107	0.9667	2.5219
N3	1.2696	2.3807		2.0482	2.4816	1.0229
H4	1.0854	2.0107	2.0482		2.8150	2.9005
H5	1.9081	0.9667	2.4816	2.8150		2.2138
H6	1.9063	2.5219	1.0229	2.9005	2.2138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.783	C1	N3	H6	112.067
O2	C1	N3	129.439	O2	C1	H4	109.904
N3	C1	H4	120.657