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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.866202
Energy at 298.15K	-169.870187
HF Energy	-169.866202
Nuclear repulsion energy	70.557061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3653	48.61
2	A'	3506	3361	0.84
3	A'	3030	2905	76.89
4	A'	1769	1696	181.87
5	A'	1437	1378	14.16
6	A'	1336	1281	159.23
7	A'	1196	1147	53.00
8	A'	1065	1021	214.99
9	A'	609	584	1.44
10	A"	1036	993	4.95
11	A"	827	793	65.65
12	A"	403	386	66.15

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.006	-0.534
N3	1.202	-0.020
H4	-0.343	1.423
H5	-1.853	-0.066
H6	1.827	0.787

	C1	O2	N3	H4	H5	H6
C1		1.3585	1.2669	1.0989	1.9056	1.8719
O2	1.3585		2.2672	2.0662	0.9677	3.1258
N3	1.2669	2.2672		2.1146	3.0555	1.0210
H4	1.0989	2.0662	2.1146		2.1205	2.2613
H5	1.9056	0.9677	3.0555	2.1205		3.7775
H6	1.8719	3.1258	1.0210	2.2613	3.7775

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: TPSSh/6-31G**

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	108.849	C1	N3	H6	109.343
O2	C1	N3	119.394	O2	C1	H4	114.031
N3	C1	H4	126.575

	hartrees
Energy at 0K	-169.871530
Energy at 298.15K	-169.875614
HF Energy	-169.871530
Nuclear repulsion energy	70.430721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3584	17.26
2	A'	3423	3281	9.57
3	A'	3194	3062	15.43
4	A'	1735	1663	248.96
5	A'	1421	1363	0.88
6	A'	1355	1299	27.87
7	A'	1116	1070	251.90
8	A'	1087	1042	49.52
9	A'	579	555	35.26
10	A"	1081	1036	69.13
11	A"	840	806	51.25
12	A"	537	515	83.25

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.108	-0.355
N3	1.232	0.129
H4	-0.305	1.482
H5	-0.830	-1.287
H6	1.376	-0.887

	C1	O2	N3	H4	H5	H6
C1		1.3620	1.2697	1.0882	1.9135	1.9104
O2	1.3620		2.3893	2.0044	0.9723	2.5408
N3	1.2697	2.3893		2.0475	2.5013	1.0269
H4	1.0882	2.0044	2.0475		2.8178	2.9055
H5	1.9135	0.9723	2.5013	2.8178		2.2424
H6	1.9104	2.5408	1.0269	2.9055	2.2424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.971	C1	N3	H6	112.138
O2	C1	N3	130.391	O2	C1	H4	109.272
N3	C1	H4	120.337

Number	Element	Mulliken
1	C	0.290
2	O	-0.459
3	N	-0.508
4	H	0.099
5	H	0.331
6	H	0.247

	x	y	z	Total
	-2.080	3.139	0.000	3.765
CHELPG
AIM
ESP

	x	y	z
x	4.929	0.047	0.000
y	0.047	2.929	0.000
z	0.000	0.000	1.499

<r²>	41.234
(<r²>)^1/2	6.421