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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	-169.831661
Energy at 298.15K	-169.835676
HF Energy	-169.615292
Nuclear repulsion energy	70.913631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3846	3690	83.95
2	A'	3550	3406	13.81
3	A'	3074	2950	46.28
4	A'	1741	1670	210.60
5	A'	1416	1359	12.86
6	A'	1329	1275	168.74
7	A'	1192	1143	38.60
8	A'	1055	1012	217.60
9	A'	618	593	1.44
10	A"	1038	996	1.62
11	A"	831	798	65.87
12	A"	417	400	64.62

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.002	-0.533
N3	1.196	-0.015
H4	-0.336	1.413
H5	-1.849	-0.080
H6	1.827	0.778

	C1	O2	N3	H4	H5	H6
C1		1.3531	1.2586	1.0903	1.9046	1.8705
O2	1.3531		2.2586	2.0575	0.9609	3.1181
N3	1.2586	2.2586		2.0945	3.0462	1.0132
H4	1.0903	2.0575	2.0945		2.1261	2.2539
H5	1.9046	0.9609	3.0462	2.1261		3.7749
H6	1.8705	3.1181	1.0132	2.2539	3.7749

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/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	109.625	C1	N3	H6	110.383
O2	C1	N3	119.679	O2	C1	H4	114.287
N3	C1	H4	126.033

	hartrees
Energy at 0K	-169.834393
Energy at 298.15K	-169.838483
HF Energy	-169.617793
Nuclear repulsion energy	70.831150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3627	42.96
2	A'	3469	3328	8.61
3	A'	3197	3067	8.24
4	A'	1711	1642	273.93
5	A'	1415	1358	1.11
6	A'	1346	1292	36.74
7	A'	1124	1078	258.53
8	A'	1076	1032	53.45
9	A'	589	565	30.02
10	A"	1075	1031	61.66
11	A"	851	816	50.53
12	A"	518	497	68.61

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.099	-0.355
N3	1.222	0.125
H4	-0.302	1.480
H5	-0.829	-1.281
H6	1.375	-0.882

	C1	O2	N3	H4	H5	H6
C1		1.3567	1.2615	1.0821	1.9106	1.9076
O2	1.3567		2.3699	1.9999	0.9651	2.5297
N3	1.2615	2.3699		2.0385	2.4862	1.0189
H4	1.0821	1.9999	2.0385		2.8104	2.8964
H5	1.9106	0.9651	2.4862	2.8104		2.2394
H6	1.9076	2.5297	1.0189	2.8964	2.2394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.595	C1	N3	H6	113.122
O2	C1	N3	129.656	O2	C1	H4	109.665
N3	C1	H4	120.678