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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	-169.636243
Energy at 298.15K	-169.640224
HF Energy	-168.974972
Nuclear repulsion energy	70.524939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3821	3719
2	A'	3511	3417
3	A'	3065	2982
4	A'	1707	1661
5	A'	1396	1358
6	A'	1322	1286
7	A'	1184	1152
8	A'	1050	1022
9	A'	604	588
10	A"	1015	988
11	A"	823	801
12	A"	400	389

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-1.008	-0.533
N3	1.203	-0.023
H4	-0.334	1.423
H5	-1.851	-0.064
H6	1.826	0.782

	C1	O2	N3	H4	H5	H6
C1		1.3606	1.2695	1.0940	1.9033	1.8697
O2	1.3606		2.2696	2.0687	0.9638	3.1246
N3	1.2695	2.2696		2.1103	3.0543	1.0182
H4	1.0940	2.0687	2.1103		2.1243	2.2527
H5	1.9033	0.9638	3.0543	2.1243		3.7729
H6	1.8697	3.1246	1.0182	2.2527	3.7729

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4/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	108.736	C1	N3	H6	109.141
O2	C1	N3	119.257	O2	C1	H4	114.429
N3	C1	H4	126.314

	hartrees
Energy at 0K	-169.644511
Energy at 298.15K	-169.648643
HF Energy	-168.984051
Nuclear repulsion energy	70.858242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3722	3622
2	A'	3515	3421
3	A'	3135	3051
4	A'	1682	1637
5	A'	1376	1339
6	A'	1365	1329
7	A'	1179	1147
8	A'	1060	1032
9	A'	578	563
10	A"	1030	1003
11	A"	824	802
12	A"	612	595

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.118	-0.338
N3	1.163	-0.097
H4	-0.257	1.480
H5	-0.814	-1.260
H6	1.872	0.633

	C1	O2	N3	H4	H5	H6
C1		1.3517	1.2733	1.0892	1.8686	1.8842
O2	1.3517		2.2936	2.0120	0.9711	3.1439
N3	1.2733	2.2936		2.1218	2.2938	1.0177
H4	1.0892	2.0120	2.1218		2.7966	2.2914
H5	1.8686	0.9711	2.2938	2.7966		3.2863
H6	1.8842	3.1439	1.0177	2.2914	3.2863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.956	C1	N3	H6	110.159
O2	C1	N3	121.766	O2	C1	H4	110.574
N3	C1	H4	127.660

	hartrees
Energy at 0K	-169.639256
Energy at 298.15K	-169.643317
HF Energy	-168.977630
Nuclear repulsion energy	70.414138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3754	3653
2	A'	3433	3341
3	A'	3183	3098
4	A'	1679	1634
5	A'	1397	1359
6	A'	1341	1306
7	A'	1119	1089
8	A'	1062	1034
9	A'	578	563
10	A"	1058	1030
11	A"	832	810
12	A"	504	490

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.107	-0.355
N3	1.231	0.123
H4	-0.301	1.487
H5	-0.821	-1.280
H6	1.363	-0.892

	C1	O2	N3	H4	H5	H6
C1		1.3655	1.2722	1.0858	1.9096	1.9082
O2	1.3655		2.3869	2.0113	0.9683	2.5277
N3	1.2722	2.3869		2.0509	2.4863	1.0237
H4	1.0858	2.0113	2.0509		2.8159	2.9028
H5	1.9096	0.9683	2.4863	2.8159		2.2181
H6	1.9082	2.5277	1.0237	2.9028	2.2181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.618	C1	N3	H6	111.980
O2	C1	N3	129.597	O2	C1	H4	109.742
N3	C1	H4	120.661