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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	-168.907555
Energy at 298.15K	-168.911451
HF Energy	-168.907555
Nuclear repulsion energy	69.565587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3387	14.19
2	A'	3368	3252	1.30
3	A'	2993	2890	82.24
4	A'	1740	1681	110.98
5	A'	1415	1367	7.73
6	A'	1288	1244	116.30
7	A'	1165	1125	61.55
8	A'	990	956	288.94
9	A'	602	581	2.13
10	A"	1058	1022	1.98
11	A"	822	794	80.78
12	A"	338	326	74.90

Atom	x (Å)	y (Å)
C1	0.000	0.397
O2	-1.010	-0.563
N3	1.208	0.003
H4	-0.370	1.431
H5	-1.893	-0.106
H6	1.884	0.784

	C1	O2	N3	H4	H5	H6
C1		1.3930	1.2706	1.0981	1.9585	1.9236
O2	1.3930		2.2887	2.0940	0.9949	3.1920
N3	1.2706	2.2887		2.1280	3.1029	1.0334
H4	1.0981	2.0940	2.1280		2.1634	2.3447
H5	1.9585	0.9949	3.1029	2.1634		3.8806
H6	1.9236	3.1920	1.0334	2.3447	3.8806

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: TPSSh/3-21G*

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	109.069	C1	N3	H6	112.800
O2	C1	N3	118.387	O2	C1	H4	113.873
N3	C1	H4	127.740

	hartrees
Energy at 0K	-168.917446
Energy at 298.15K	-168.921501
HF Energy	-168.917446
Nuclear repulsion energy	69.257491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3334	2.58
2	A'	3293	3180	14.04
3	A'	3205	3095	11.06
4	A'	1678	1620	140.79
5	A'	1428	1379	0.87
6	A'	1328	1282	19.91
7	A'	1116	1077	236.89
8	A'	1002	968	119.28
9	A'	558	538	33.35
10	A"	1094	1057	94.65
11	A"	836	807	42.28
12	A"	539	520	112.16

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.125	-0.389
N3	1.245	0.169
H4	-0.342	1.470
H5	-0.842	-1.348
H6	1.473	-0.845

	C1	O2	N3	H4	H5	H6
C1		1.3985	1.2745	1.0836	1.9775	1.9554
O2	1.3985		2.4355	2.0167	0.9999	2.6378
N3	1.2745	2.4355		2.0519	2.5806	1.0397
H4	1.0836	2.0167	2.0519		2.8614	2.9413
H5	1.9775	0.9999	2.5806	2.8614		2.3689
H6	1.9554	2.6378	1.0397	2.9413	2.3689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.965	C1	N3	H6	114.957
O2	C1	N3	131.265	O2	C1	H4	108.003
N3	C1	H4	120.732

Number	Element	Mulliken
1	C	0.283
2	O	-0.526
3	N	-0.564
4	H	0.178
5	H	0.361
6	H	0.268

	x	y	z	Total
	-1.880	3.414	0.000	3.897
CHELPG
AIM
ESP

	x	y	z
x	4.812	0.111	0.000
y	0.111	2.535	0.000
z	0.000	0.000	0.957

<r²>	42.064
(<r²>)^1/2	6.486