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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	-168.287426
Energy at 298.15K	-168.291284
HF Energy	-167.937164
Nuclear repulsion energy	69.069785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3502	3396
2	A'	3343	3242
3	A'	2982	2892
4	A'	1708	1657
5	A'	1423	1380
6	A'	1301	1262
7	A'	1167	1131
8	A'	984	954
9	A'	605	587
10	A"	1047	1016
11	A"	828	803
12	A"	299	290

Atom	x (Å)	y (Å)
C1	0.000	0.400
O2	-1.020	-0.569
N3	1.219	0.005
H4	-0.369	1.438
H5	-1.899	-0.109
H6	1.894	0.787

	C1	O2	N3	H4	H5	H6
C1		1.4068	1.2808	1.1015	1.9659	1.9333
O2	1.4068		2.3107	2.1101	0.9926	3.2140
N3	1.2808	2.3107		2.1382	3.1195	1.0333
H4	1.1015	2.1101	2.1382		2.1757	2.3546
H5	1.9659	0.9926	3.1195	2.1757		3.8974
H6	1.9333	3.2140	1.0333	2.3546	3.8974

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4/3-21G

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	108.808	C1	N3	H6	112.886
O2	C1	N3	118.504	O2	C1	H4	113.993
N3	C1	H4	127.503

	hartrees
Energy at 0K	-168.300972
Energy at 298.15K	-168.305098
HF Energy	-167.951732
Nuclear repulsion energy	69.432279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3443	3339
2	A'	3360	3258
3	A'	3099	3005
4	A'	1658	1608
5	A'	1406	1363
6	A'	1389	1347
7	A'	1163	1128
8	A'	996	966
9	A'	568	551
10	A"	1058	1026
11	A"	829	804
12	A"	636	617

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.135	-0.373
N3	1.180	-0.065
H4	-0.315	1.487
H5	-0.804	-1.317
H6	1.939	0.634

	C1	O2	N3	H4	H5	H6
C1		1.3966	1.2840	1.0934	1.9321	1.9489
O2	1.3966		2.3360	2.0334	1.0000	3.2353
N3	1.2840	2.3360		2.1554	2.3459	1.0318
H4	1.0934	2.0334	2.1554		2.8464	2.4104
H5	1.9321	1.0000	2.3459	2.8464		3.3658
H6	1.9489	3.2353	1.0318	2.4104	3.3658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.262	C1	N3	H6	114.178
O2	C1	N3	121.198	O2	C1	H4	108.885
N3	C1	H4	129.917

	hartrees
Energy at 0K	-168.297795
Energy at 298.15K	-168.301824
HF Energy	-167.946117
Nuclear repulsion energy	68.782187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3438	3334
2	A'	3263	3164
3	A'	3189	3092
4	A'	1629	1580
5	A'	1439	1395
6	A'	1341	1300
7	A'	1134	1100
8	A'	985	955
9	A'	561	544
10	A"	1090	1057
11	A"	833	808
12	A"	494	479

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.134	-0.394
N3	1.254	0.167
H4	-0.341	1.482
H5	-0.840	-1.349
H6	1.472	-0.850

	C1	O2	N3	H4	H5	H6
C1		1.4129	1.2853	1.0869	1.9848	1.9631
O2	1.4129		2.4526	2.0364	0.9986	2.6447
N3	1.2853	2.4526		2.0664	2.5855	1.0402
H4	1.0869	2.0364	2.0664		2.8740	2.9530
H5	1.9848	0.9986	2.5855	2.8740		2.3653
H6	1.9631	2.6447	1.0402	2.9530	2.3653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.586	C1	N3	H6	114.760
O2	C1	N3	130.667	O2	C1	H4	108.389
N3	C1	H4	120.944