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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	-169.621172
Energy at 298.15K	-169.625200
HF Energy	-168.972357
Nuclear repulsion energy	71.036019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3693	92.66
2	A'	3578	3397	12.80
3	A'	3122	2964	47.72
4	A'	1763	1674	168.03
5	A'	1435	1362	8.50
6	A'	1344	1276	159.84
7	A'	1202	1141	35.48
8	A'	1072	1018	210.14
9	A'	620	589	1.33
10	A"	1058	1005	2.04
11	A"	846	804	60.67
12	A"	415	394	65.85

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.002	-0.529
N3	1.196	-0.021
H4	-0.330	1.409
H5	-1.838	-0.058
H6	1.810	0.784

	C1	O2	N3	H4	H5	H6
C1		1.3493	1.2600	1.0860	1.8878	1.8554
O2	1.3493		2.2561	2.0513	0.9596	3.1032
N3	1.2600	2.2561		2.0919	3.0341	1.0125
H4	1.0860	2.0513	2.0919		2.1031	2.2292
H5	1.8878	0.9596	3.0341	2.1031		3.7431
H6	1.8554	3.1032	1.0125	2.2292	3.7431

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2=FULL/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	108.514	C1	N3	H6	108.973
O2	C1	N3	119.643	O2	C1	H4	114.342
N3	C1	H4	126.015

	hartrees
Energy at 0K	-169.630259
Energy at 298.15K	-169.634436
HF Energy	-168.981856
Nuclear repulsion energy	71.385536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3590	65.82
2	A'	3583	3402	12.66
3	A'	3190	3029	24.31
4	A'	1737	1649	230.79
5	A'	1411	1340	18.32
6	A'	1388	1318	4.22
7	A'	1196	1136	103.82
8	A'	1082	1027	174.41
9	A'	591	561	51.44
10	A"	1075	1021	0.92
11	A"	848	805	29.31
12	A"	639	606	168.81

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.110	-0.334
N3	1.154	-0.097
H4	-0.253	1.469
H5	-0.803	-1.251
H6	1.859	0.630

	C1	O2	N3	H4	H5	H6
C1		1.3407	1.2637	1.0814	1.8515	1.8709
O2	1.3407		2.2772	1.9964	0.9673	3.1217
N3	1.2637	2.2772		2.1048	2.2724	1.0120
H4	1.0814	1.9964	2.1048		2.7749	2.2719
H5	1.8515	0.9673	2.2724	2.7749		3.2592
H6	1.8709	3.1217	1.0120	2.2719	3.2592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.545	C1	N3	H6	110.107
O2	C1	N3	121.920	O2	C1	H4	110.569
N3	C1	H4	127.511

	hartrees
Energy at 0K	-169.624841
Energy at 298.15K	-169.628954
HF Energy	-168.975892
Nuclear repulsion energy	70.981131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3625	46.72
2	A'	3501	3323	6.84
3	A'	3238	3074	8.72
4	A'	1732	1644	228.79
5	A'	1427	1355	1.31
6	A'	1362	1293	31.91
7	A'	1127	1070	269.15
8	A'	1094	1038	31.93
9	A'	597	567	33.83
10	A"	1102	1046	63.20
11	A"	863	820	51.40
12	A"	526	499	69.61

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.099	-0.349
N3	1.222	0.120
H4	-0.294	1.477
H5	-0.813	-1.270
H6	1.348	-0.890

	C1	O2	N3	H4	H5	H6
C1		1.3524	1.2626	1.0781	1.8923	1.8933
O2	1.3524		2.3673	1.9950	0.9642	2.5059
N3	1.2626	2.3673		2.0343	2.4634	1.0180
H4	1.0781	1.9950	2.0343		2.7947	2.8807
H5	1.8923	0.9642	2.4634	2.7947		2.1935
H6	1.8933	2.5059	1.0180	2.8807	2.1935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.375	C1	N3	H6	111.787
O2	C1	N3	129.687	O2	C1	H4	109.815
N3	C1	H4	120.498