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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	-169.500476
Energy at 298.15K	-169.504423
HF Energy	-168.964498
Nuclear repulsion energy	70.770445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3718	68.57
2	A'	3554	3395	5.20
3	A'	3102	2963	46.94
4	A'	1776	1696	176.87
5	A'	1469	1403	7.87
6	A'	1367	1306	149.91
7	A'	1218	1164	59.58
8	A'	1076	1028	201.28
9	A'	625	597	0.77
10	A"	1052	1005	3.99
11	A"	836	799	62.30
12	A"	336	321	76.57

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.003	-0.539
N3	1.200	-0.013
H4	-0.337	1.416
H5	-1.843	-0.072
H6	1.807	0.802

	C1	O2	N3	H4	H5	H6
C1		1.3578	1.2612	1.0932	1.8968	1.8569
O2	1.3578		2.2649	2.0651	0.9610	3.1141
N3	1.2612	2.2649		2.0986	3.0434	1.0163
H4	1.0932	2.0651	2.0986		2.1168	2.2311
H5	1.8968	0.9610	3.0434	2.1168		3.7537
H6	1.8569	3.1141	1.0163	2.2311	3.7537

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD/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	108.559	C1	N3	H6	108.762
O2	C1	N3	119.670	O2	C1	H4	114.387
N3	C1	H4	125.943

	hartrees
Energy at 0K	-169.510019
Energy at 298.15K	-169.514173
HF Energy	-168.975282
Nuclear repulsion energy	71.130659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3637	49.65
2	A'	3563	3404	5.56
3	A'	3177	3035	24.97
4	A'	1750	1671	250.77
5	A'	1443	1379	18.30
6	A'	1407	1344	1.96
7	A'	1221	1166	84.99
8	A'	1087	1038	195.61
9	A'	600	573	50.93
10	A"	1063	1015	0.31
11	A"	836	798	37.43
12	A"	594	567	186.56

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.113	-0.343
N3	1.159	-0.089
H4	-0.260	1.475
H5	-0.810	-1.262
H6	1.859	0.647

	C1	O2	N3	H4	H5	H6
C1		1.3482	1.2648	1.0879	1.8655	1.8729
O2	1.3482		2.2857	2.0080	0.9674	3.1322
N3	1.2648	2.2857		2.1109	2.2923	1.0155
H4	1.0879	2.0080	2.1109		2.7916	2.2744
H5	1.8655	0.9674	2.2923	2.7916		3.2817
H6	1.8729	3.1322	1.0155	2.2744	3.2817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.171	C1	N3	H6	109.957
O2	C1	N3	121.995	O2	C1	H4	110.579
N3	C1	H4	127.426

	hartrees
Energy at 0K	-169.503855
Energy at 298.15K	-169.507926
HF Energy	-168.968427
Nuclear repulsion energy	70.759193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3663	33.55
2	A'	3475	3319	8.50
3	A'	3233	3089	10.53
4	A'	1744	1666	247.92
5	A'	1456	1391	0.86
6	A'	1376	1315	30.37
7	A'	1158	1106	201.46
8	A'	1096	1047	89.36
9	A'	598	572	40.81
10	A"	1095	1046	69.89
11	A"	835	798	44.17
12	A"	479	458	88.13

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.099	-0.357
N3	1.223	0.125
H4	-0.301	1.485
H5	-0.812	-1.279
H6	1.344	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3604	1.2641	1.0836	1.9048	1.8930
O2	1.3604		2.3721	2.0082	0.9649	2.4999
N3	1.2641	2.3721		2.0424	2.4730	1.0220
H4	1.0836	2.0082	2.0424		2.8109	2.8883
H5	1.9048	0.9649	2.4730	2.8109		2.1908
H6	1.8930	2.4999	1.0220	2.8883	2.1908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.817	C1	N3	H6	111.361
O2	C1	N3	129.295	O2	C1	H4	109.993
N3	C1	H4	120.713