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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	-169.416829
Energy at 298.15K	-169.420799
HF Energy	-168.915384
Nuclear repulsion energy	70.693669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3967	3692	83.29
2	A'	3632	3379	7.48
3	A'	3170	2950	43.12
4	A'	1813	1687	203.22
5	A'	1483	1380	9.90
6	A'	1369	1274	163.11
7	A'	1224	1139	55.08
8	A'	1096	1020	203.43
9	A'	620	577	1.14
10	A"	1063	989	4.70
11	A"	848	789	73.42
12	A"	357	333	85.68

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.006	-0.533
N3	1.201	-0.018
H4	-0.328	1.418
H5	-1.854	-0.082
H6	1.820	0.787

	C1	O2	N3	H4	H5	H6
C1		1.3577	1.2651	1.0903	1.9100	1.8652
O2	1.3577		2.2668	2.0658	0.9602	3.1190
N3	1.2651	2.2668		2.0982	3.0557	1.0148
H4	1.0903	2.0658	2.0982		2.1394	2.2393
H5	1.9100	0.9602	3.0557	2.1394		3.7749
H6	1.8652	3.1190	1.0148	2.2393	3.7749

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP3/6-31+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	109.785	C1	N3	H6	109.298
O2	C1	N3	119.554	O2	C1	H4	114.660
N3	C1	H4	125.786

	hartrees
Energy at 0K	-169.426430
Energy at 298.15K	-169.430589
HF Energy	-168.926367
Nuclear repulsion energy	71.033439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3618	60.65
2	A'	3645	3391	8.41
3	A'	3244	3018	21.37
4	A'	1790	1665	280.08
5	A'	1455	1354	16.00
6	A'	1404	1307	2.48
7	A'	1225	1140	101.58
8	A'	1104	1027	195.42
9	A'	597	556	54.22
10	A"	1077	1002	0.17
11	A"	852	793	45.82
12	A"	600	559	201.78

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.114	-0.341
N3	1.161	-0.091
H4	-0.255	1.475
H5	-0.827	-1.264
H6	1.868	0.636

	C1	O2	N3	H4	H5	H6
C1		1.3492	1.2683	1.0855	1.8756	1.8808
O2	1.3492		2.2892	2.0091	0.9662	3.1385
N3	1.2683	2.2892		2.1108	2.3086	1.0139
H4	1.0855	2.0091	2.1108		2.7977	2.2827
H5	1.8756	0.9662	2.3086	2.7977		3.2976
H6	1.8808	3.1385	1.0139	2.2827	3.2976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.042	C1	N3	H6	110.499
O2	C1	N3	121.954	O2	C1	H4	110.751
N3	C1	H4	127.294

	hartrees
Energy at 0K	-169.420066
Energy at 298.15K	-169.424145
HF Energy	-168.919411
Nuclear repulsion energy	70.640056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3917	3645	41.65
2	A'	3559	3312	7.92
3	A'	3302	3073	7.96
4	A'	1785	1661	277.35
5	A'	1454	1353	2.47
6	A'	1381	1285	29.88
7	A'	1155	1074	243.42
8	A'	1115	1037	65.49
9	A'	600	558	41.50
10	A"	1111	1034	75.50
11	A"	860	800	51.39
12	A"	483	449	95.07

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.101	-0.357
N3	1.226	0.124
H4	-0.298	1.485
H5	-0.833	-1.282
H6	1.357	-0.887

	C1	O2	N3	H4	H5	H6
C1		1.3621	1.2675	1.0813	1.9180	1.9014
O2	1.3621		2.3764	2.0089	0.9636	2.5142
N3	1.2675	2.3764		2.0428	2.4940	1.0197
H4	1.0813	2.0089	2.0428		2.8183	2.8917
H5	1.9180	0.9636	2.4940	2.8183		2.2253
H6	1.9014	2.5142	1.0197	2.8917	2.2253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.936	C1	N3	H6	112.016
O2	C1	N3	129.266	O2	C1	H4	110.080
N3	C1	H4	120.655