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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	-169.938832
Energy at 298.15K	-169.942842
HF Energy	-169.938832
Nuclear repulsion energy	70.752714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3666	67.45
2	A'	3504	3382	9.47
3	A'	3028	2923	55.93
4	A'	1735	1675	212.92
5	A'	1406	1357	13.32
6	A'	1320	1275	162.79
7	A'	1180	1139	37.21
8	A'	1046	1010	220.64
9	A'	608	586	1.56
10	A"	1027	991	1.69
11	A"	822	793	68.00
12	A"	427	412	60.39

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.002	-0.536
N3	1.198	-0.014
H4	-0.343	1.418
H5	-1.852	-0.080
H6	1.829	0.783

	C1	O2	N3	H4	H5	H6
C1		1.3568	1.2603	1.0953	1.9080	1.8738
O2	1.3568		2.2615	2.0628	0.9646	3.1243
N3	1.2603	2.2615		2.1034	3.0509	1.0171
H4	1.0953	2.0628	2.1034		2.1267	2.2629
H5	1.9080	0.9646	3.0509	2.1267		3.7815
H6	1.8738	3.1243	1.0171	2.2629	3.7815

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: TPSSh/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	109.398	C1	N3	H6	110.268
O2	C1	N3	119.525	O2	C1	H4	114.128
N3	C1	H4	126.347

	hartrees
Energy at 0K	-169.941765
Energy at 298.15K	-169.945844
HF Energy	-169.941765
Nuclear repulsion energy	70.658141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3597	31.18
2	A'	3421	3302	8.92
3	A'	3160	3050	9.88
4	A'	1706	1647	276.05
5	A'	1408	1359	1.31
6	A'	1335	1289	36.39
7	A'	1111	1072	239.70
8	A'	1064	1027	64.83
9	A'	574	554	30.45
10	A"	1068	1031	65.49
11	A"	842	813	43.80
12	A"	527	509	66.61

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.102	-0.357
N3	1.224	0.129
H4	-0.307	1.482
H5	-0.826	-1.286
H6	1.380	-0.882

	C1	O2	N3	H4	H5	H6
C1		1.3603	1.2631	1.0865	1.9141	1.9114
O2	1.3603		2.3763	2.0041	0.9689	2.5369
N3	1.2631	2.3763		2.0436	2.4915	1.0230
H4	1.0865	2.0041	2.0436		2.8170	2.9047
H5	1.9141	0.9689	2.4915	2.8170		2.2433
H6	1.9114	2.5369	1.0230	2.9047	2.2433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.381	C1	N3	H6	113.042
O2	C1	N3	129.832	O2	C1	H4	109.480
N3	C1	H4	120.688

Number	Element	Mulliken
1	C	0.164
2	O	-0.261
3	N	-0.476
4	H	0.295
5	H	0.170
6	H	0.108

	x	y	z	Total
	-2.062	3.043	0.000	3.676
CHELPG
AIM
ESP

	x	y	z
x	5.757	0.004	0.000
y	0.004	3.986	0.000
z	0.000	0.000	3.016

<r²>	41.498
(<r²>)^1/2	6.442