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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^'
1	3	no	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.418377
Energy at 298.15K	-169.422353
HF Energy	-168.914474
Nuclear repulsion energy	70.499853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3649	90.26
2	A'	3602	3383	11.71
3	A'	3150	2958	47.64
4	A'	1751	1644	196.91
5	A'	1448	1360	5.19
6	A'	1339	1257	160.66
7	A'	1195	1122	43.86
8	A'	1073	1008	217.15
9	A'	612	575	1.63
10	A"	1037	974	2.86
11	A"	838	787	81.47
12	A"	384	361	81.57

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.009	-0.530
N3	1.205	-0.026
H4	-0.329	1.422
H5	-1.858	-0.070
H6	1.827	0.779

	C1	O2	N3	H4	H5	H6
C1		1.3598	1.2716	1.0914	1.9121	1.8695
O2	1.3598		2.2702	2.0671	0.9654	3.1232
N3	1.2716	2.2702		2.1092	3.0628	1.0170
H4	1.0914	2.0671	2.1092		2.1366	2.2500
H5	1.9121	0.9654	3.0628	2.1366		3.7813
H6	1.8695	3.1232	1.0170	2.2500	3.7813

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2=FULL/6-31+G**

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	109.476	C1	N3	H6	109.046
O2	C1	N3	119.218	O2	C1	H4	114.545
N3	C1	H4	126.237

	hartrees
Energy at 0K	-169.428452
Energy at 298.15K	-169.432600
HF Energy	-168.925401
Nuclear repulsion energy	70.833731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3558	65.15
2	A'	3612	3392	11.98
3	A'	3231	3034	22.09
4	A'	1727	1622	263.29
5	A'	1420	1334	12.20
6	A'	1379	1295	4.92
7	A'	1196	1123	107.82
8	A'	1080	1015	184.48
9	A'	588	552	54.00
10	A"	1054	990	1.72
11	A"	838	787	45.15
12	A"	620	582	200.32

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.118	-0.336
N3	1.164	-0.099
H4	-0.256	1.478
H5	-0.822	-1.262
H6	1.876	0.627

	C1	O2	N3	H4	H5	H6
C1		1.3508	1.2754	1.0861	1.8742	1.8868
O2	1.3508		2.2946	2.0077	0.9724	3.1448
N3	1.2754	2.2946		2.1219	2.3021	1.0161
H4	1.0861	2.0077	2.1219		2.7974	2.2955
H5	1.8742	0.9724	2.3021	2.7974		3.2934
H6	1.8868	3.1448	1.0161	2.2955	3.2934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.416	C1	N3	H6	110.335
O2	C1	N3	121.767	O2	C1	H4	110.475
N3	C1	H4	127.758

	hartrees
Energy at 0K	-169.422009
Energy at 298.15K	-169.426081
HF Energy	-168.918368
Nuclear repulsion energy	70.351631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3593	45.38
2	A'	3532	3317	7.19
3	A'	3294	3094	7.21
4	A'	1719	1615	263.55
5	A'	1438	1351	0.50
6	A'	1344	1262	36.05
7	A'	1120	1052	255.91
8	A'	1084	1018	57.22
9	A'	586	551	39.24
10	A"	1097	1030	78.24
11	A"	840	789	50.43
12	A"	509	478	89.69

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.109	-0.355
N3	1.234	0.125
H4	-0.300	1.482
H5	-0.837	-1.286
H6	1.369	-0.888

	C1	O2	N3	H4	H5	H6
C1		1.3659	1.2742	1.0816	1.9205	1.9090
O2	1.3659		2.3911	2.0072	0.9693	2.5341
N3	1.2742	2.3911		2.0479	2.5058	1.0217
H4	1.0816	2.0072	2.0479		2.8193	2.8984
H5	1.9205	0.9693	2.5058	2.8193		2.2416
H6	1.9090	2.5341	1.0217	2.8984	2.2416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.483	C1	N3	H6	112.039
O2	C1	N3	129.811	O2	C1	H4	109.649
N3	C1	H4	120.540