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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	-169.401948
Energy at 298.15K	-169.405931
HF Energy	-168.906437
Nuclear repulsion energy	70.608436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3910	3654	71.41
2	A'	3606	3369	3.82
3	A'	3140	2934	57.26
4	A'	1779	1663	153.41
5	A'	1463	1367	9.09
6	A'	1354	1265	164.17
7	A'	1214	1134	49.37
8	A'	1085	1014	205.55
9	A'	617	577	1.28
10	A"	1051	982	7.11
11	A"	850	794	61.01
12	A"	380	355	76.60

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-1.007	-0.530
N3	1.203	-0.026
H4	-0.332	1.421
H5	-1.848	-0.061
H6	1.820	0.781

	C1	O2	N3	H4	H5	H6
C1		1.3579	1.2697	1.0922	1.9004	1.8639
O2	1.3579		2.2666	2.0647	0.9633	3.1167
N3	1.2697	2.2666		2.1097	3.0514	1.0164
H4	1.0922	2.0647	2.1097		2.1202	2.2457
H5	1.9004	0.9633	3.0514	2.1202		3.7641
H6	1.8639	3.1167	1.0164	2.2457	3.7641

All results from a given calculation for HOCHNH (hydroxymethylimine)

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

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	108.722	C1	N3	H6	108.730
O2	C1	N3	119.185	O2	C1	H4	114.415
N3	C1	H4	126.400

	hartrees
Energy at 0K	-169.412712
Energy at 298.15K	-169.416884
HF Energy	-168.917771
Nuclear repulsion energy	70.959563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3809	3559	54.26
2	A'	3616	3379	4.56
3	A'	3223	3011	31.28
4	A'	1755	1640	214.40
5	A'	1433	1339	20.07
6	A'	1400	1308	7.54
7	A'	1209	1130	109.23
8	A'	1094	1022	172.53
9	A'	590	551	52.97
10	A"	1066	996	0.09
11	A"	851	795	30.24
12	A"	646	603	201.32

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.117	-0.335
N3	1.162	-0.100
H4	-0.261	1.477
H5	-0.806	-1.255
H6	1.870	0.628

	C1	O2	N3	H4	H5	H6
C1		1.3491	1.2732	1.0868	1.8599	1.8809
O2	1.3491		2.2905	2.0041	0.9708	3.1379
N3	1.2732	2.2905		2.1231	2.2811	1.0156
H4	1.0868	2.0041	2.1231		2.7853	2.2928
H5	1.8599	0.9708	2.2811	2.7853		3.2714
H6	1.8809	3.1379	1.0156	2.2928	3.2714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.427	C1	N3	H6	110.022
O2	C1	N3	121.698	O2	C1	H4	110.254
N3	C1	H4	128.049

	hartrees
Energy at 0K	-169.407324
Energy at 298.15K	-169.411424
HF Energy	-168.911648
Nuclear repulsion energy	70.485308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3590	32.29
2	A'	3533	3301	5.33
3	A'	3284	3069	13.22
4	A'	1747	1632	210.82
5	A'	1446	1351	1.04
6	A'	1377	1286	23.57
7	A'	1135	1060	274.42
8	A'	1103	1031	37.38
9	A'	593	554	36.50
10	A"	1105	1032	69.66
11	A"	852	796	55.51
12	A"	528	494	90.37

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.108	-0.352
N3	1.233	0.125
H4	-0.298	1.479
H5	-0.829	-1.279
H6	1.364	-0.888

	C1	O2	N3	H4	H5	H6
C1		1.3617	1.2721	1.0825	1.9077	1.9029
O2	1.3617		2.3893	2.0028	0.9678	2.5297
N3	1.2721	2.3893		2.0442	2.4949	1.0215
H4	1.0825	2.0028	2.0442		2.8092	2.8928
H5	1.9077	0.9678	2.4949	2.8092		2.2281
H6	1.9029	2.5297	1.0215	2.8928	2.2281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.774	C1	N3	H6	111.659
O2	C1	N3	130.199	O2	C1	H4	109.521
N3	C1	H4	120.280