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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'

	hartrees
Energy at 0K	-169.886780
Energy at 298.15K	-169.890930
HF Energy	-169.886780
Nuclear repulsion energy	71.041871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3568	34.46
2	A'	3500	3378	1.89
3	A'	3107	2998	38.07
4	A'	1729	1669	236.71
5	A'	1396	1347	27.48
6	A'	1383	1335	4.34
7	A'	1185	1144	92.88
8	A'	1074	1036	162.96
9	A'	575	555	47.52
10	A"	1052	1015	0.20
11	A"	835	805	25.68
12	A"	643	621	159.57

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.115	-0.334
N3	1.161	-0.093
H4	-0.269	1.474
H5	-0.824	-1.260
H6	1.884	0.623

	C1	O2	N3	H4	H5	H6
C1		1.3427	1.2668	1.0940	1.8655	1.8961
O2	1.3427		2.2889	1.9967	0.9699	3.1485
N3	1.2668	2.2889		2.1213	2.3031	1.0176
H4	1.0940	1.9967	2.1213		2.7898	2.3153
H5	1.8655	0.9699	2.3031	2.7898		3.2989
H6	1.8961	3.1485	1.0176	2.3153	3.2989

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

	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	106.429	C1	N3	H6	111.737
O2	C1	N3	122.575	O2	C1	H4	109.640
N3	C1	H4	127.785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3570	34.55
2	A'	3502	3379	1.90
3	A'	3108	2999	37.99
4	A'	1730	1669	236.39
5	A'	1396	1347	27.19
6	A'	1382	1334	4.56
7	A'	1184	1143	92.95
8	A'	1073	1036	163.22
9	A'	575	555	47.60
10	A"	1052	1015	0.20
11	A"	834	805	25.83
12	A"	641	619	159.51

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.114	-0.338
N3	1.159	-0.095
H4	-0.272	1.478
H5	-0.804	-1.260
H6	1.872	0.633

	C1	O2	N3	H4	H5	H6
C1		1.3463	1.2676	1.0930	1.8613	1.8846
O2	1.3463		2.2853	2.0010	0.9727	3.1397
N3	1.2676	2.2853		2.1257	2.2825	1.0191
H4	1.0930	2.0010	2.1257		2.7887	2.3045
H5	1.8613	0.9727	2.2825	2.7887		3.2780
H6	1.8846	3.1397	1.0191	2.3045	3.2780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.635	C1	N3	H6	110.537
O2	C1	N3	121.901	O2	C1	H4	109.800
N3	C1	H4	128.299

Number	Element	Mulliken
1	C	0.131
2	O	-0.366
3	N	-0.441
4	H	0.109
5	H	0.320
6	H	0.246

	x	y	z	Total
	-0.077	0.875	0.000	0.878
CHELPG
AIM
ESP

	x	y	z
x	4.963	0.075	0.000
y	0.075	3.066	0.000
z	0.000	0.000	1.901

<r²>	40.421
(<r²>)^1/2	6.358