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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	-169.392446
Energy at 298.15K	-169.396472
HF Energy	-168.937255
Nuclear repulsion energy	71.262846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4018	3733	64.74
2	A'	3668	3408	3.88
3	A'	3151	2928	57.78
4	A'	1863	1731	194.08
5	A'	1521	1413	20.95
6	A'	1417	1316	188.89
7	A'	1268	1178	77.77
8	A'	1125	1046	193.28
9	A'	644	598	0.74
10	A"	1110	1031	8.42
11	A"	880	817	65.44
12	A"	373	346	95.85

Atom	x (Å)	y (Å)
C1	0.000	0.370
O2	-0.998	-0.532
N3	1.193	-0.010
H4	-0.334	1.410
H5	-1.839	-0.089
H6	1.805	0.792

	C1	O2	N3	H4	H5	H6
C1		1.3451	1.2522	1.0927	1.8951	1.8533
O2	1.3451		2.2525	2.0523	0.9504	3.0997
N3	1.2522	2.2525		2.0858	3.0330	1.0086
H4	1.0927	2.0523	2.0858		2.1236	2.2265
H5	1.8951	0.9504	3.0330	2.1236		3.7483
H6	1.8533	3.0997	1.0086	2.2265	3.7483

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CID/6-311G*

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	110.099	C1	N3	H6	109.652
O2	C1	N3	120.238	O2	C1	H4	114.279
N3	C1	H4	125.483

	hartrees
Energy at 0K	-169.403862
Energy at 298.15K	-169.408084
HF Energy	-168.949079
Nuclear repulsion energy	71.628806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3932	3653	48.88
2	A'	3675	3415	5.02
3	A'	3232	3002	31.37
4	A'	1834	1704	288.52
5	A'	1487	1382	32.71
6	A'	1445	1343	1.78
7	A'	1274	1183	118.61
8	A'	1134	1054	194.08
9	A'	614	571	57.75
10	A"	1120	1040	0.07
11	A"	882	819	34.77
12	A"	652	605	231.00

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.104	-0.338
N3	1.151	-0.089
H4	-0.260	1.469
H5	-0.826	-1.254
H6	1.859	0.629

	C1	O2	N3	H4	H5	H6
C1		1.3359	1.2562	1.0870	1.8606	1.8715
O2	1.3359		2.2692	1.9950	0.9568	3.1171
N3	1.2562	2.2692		2.1021	2.2946	1.0081
H4	1.0870	1.9950	2.1021		2.7811	2.2793
H5	1.8606	0.9568	2.2946	2.7811		3.2791
H6	1.8715	3.1171	1.0081	2.2793	3.2791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.339	C1	N3	H6	111.013
O2	C1	N3	122.159	O2	C1	H4	110.435
N3	C1	H4	127.406

	hartrees
Energy at 0K	-169.397528
Energy at 298.15K	-169.401677
HF Energy	-168.942611
Nuclear repulsion energy	71.243202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3956	3675	30.23
2	A'	3588	3334	6.76
3	A'	3289	3056	14.09
4	A'	1831	1701	291.03
5	A'	1474	1370	2.54
6	A'	1435	1333	25.63
7	A'	1201	1116	294.97
8	A'	1151	1069	40.39
9	A'	622	578	42.20
10	A"	1141	1060	77.22
11	A"	900	836	69.65
12	A"	521	484	103.03

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.091	-0.352
N3	1.215	0.123
H4	-0.297	1.479
H5	-0.838	-1.272
H6	1.357	-0.882

	C1	O2	N3	H4	H5	H6
C1		1.3470	1.2556	1.0828	1.9047	1.8933
O2	1.3470		2.3546	1.9957	0.9546	2.5050
N3	1.2556	2.3546		2.0320	2.4823	1.0144
H4	1.0828	1.9957	2.0320		2.8041	2.8832
H5	1.9047	0.9546	2.4823	2.8041		2.2298
H6	1.8933	2.5050	1.0144	2.8832	2.2298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.537	C1	N3	H6	112.605
O2	C1	N3	129.538	O2	C1	H4	109.963
N3	C1	H4	120.499