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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	-169.898434
Energy at 298.15K	-169.902439
HF Energy	-169.898434
Nuclear repulsion energy	70.424720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3663	63.58
2	A'	3486	3372	6.86
3	A'	3043	2944	57.15
4	A'	1732	1675	209.58
5	A'	1399	1353	14.35
6	A'	1320	1277	153.93
7	A'	1179	1141	45.54
8	A'	1050	1016	206.43
9	A'	599	580	1.34
10	A"	1017	984	1.51
11	A"	822	795	69.78
12	A"	426	412	59.23

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.007	-0.535
N3	1.203	-0.022
H4	-0.340	1.430
H5	-1.857	-0.072
H6	1.835	0.782

	C1	O2	N3	H4	H5	H6
C1		1.3620	1.2688	1.1015	1.9119	1.8783
O2	1.3620		2.2690	2.0749	0.9681	3.1328
N3	1.2688	2.2690		2.1182	3.0607	1.0229
H4	1.1015	2.0749	2.1182		2.1347	2.2692
H5	1.9119	0.9681	3.0607	2.1347		3.7899
H6	1.8783	3.1328	1.0229	2.2692	3.7899

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: TPSSh/aug-cc-pVDZ

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	109.102	C1	N3	H6	109.625
O2	C1	N3	119.145	O2	C1	H4	114.341
N3	C1	H4	126.513

	hartrees
Energy at 0K	-169.901612
Energy at 298.15K	-169.905691
HF Energy	-169.901612
Nuclear repulsion energy	70.328827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3593	29.06
2	A'	3405	3294	10.57
3	A'	3178	3074	10.45
4	A'	1706	1650	275.64
5	A'	1398	1352	1.37
6	A'	1333	1289	32.95
7	A'	1116	1079	226.18
8	A'	1064	1029	66.50
9	A'	567	548	31.12
10	A"	1070	1035	67.32
11	A"	840	812	40.19
12	A"	532	515	67.51

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.108	-0.356
N3	1.231	0.126
H4	-0.306	1.491
H5	-0.829	-1.288
H6	1.375	-0.892

	C1	O2	N3	H4	H5	H6
C1		1.3652	1.2713	1.0925	1.9182	1.9160
O2	1.3652		2.3882	2.0136	0.9724	2.5396
N3	1.2713	2.3882		2.0556	2.4988	1.0286
H4	1.0925	2.0136	2.0556		2.8275	2.9162
H5	1.9182	0.9724	2.4988	2.8275		2.2389
H6	1.9160	2.5396	1.0286	2.9162	2.2389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.125	C1	N3	H6	112.406
O2	C1	N3	129.829	O2	C1	H4	109.529
N3	C1	H4	120.642

Number	Element	Mulliken
1	C	0.887
2	O	-0.455
3	N	-0.378
4	H	-0.264
5	H	0.180
6	H	0.029

	x	y	z	Total
	-2.060	3.085	0.000	3.710
CHELPG
AIM
ESP

	x	y	z
x	5.796	-0.009	0.000
y	-0.009	3.984	0.000
z	0.000	0.000	2.973

<r²>	41.786
(<r²>)^1/2	6.464