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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	-169.483278
Energy at 298.15K	-169.487241
HF Energy	-168.964087
Nuclear repulsion energy	70.731597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3672	84.46
2	A'	3563	3377	10.06
3	A'	3109	2947	47.78
4	A'	1743	1652	171.14
5	A'	1453	1377	4.91
6	A'	1350	1280	155.14
7	A'	1201	1139	46.65
8	A'	1071	1015	213.79
9	A'	623	591	1.00
10	A"	1041	987	2.28
11	A"	832	788	68.55
12	A"	358	340	75.02

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.004	-0.535
N3	1.201	-0.020
H4	-0.336	1.417
H5	-1.844	-0.062
H6	1.808	0.796

	C1	O2	N3	H4	H5	H6
C1		1.3565	1.2649	1.0929	1.8951	1.8555
O2	1.3565		2.2645	2.0634	0.9631	3.1109
N3	1.2649	2.2645		2.1039	3.0447	1.0168
H4	1.0929	2.0634	2.1039		2.1124	2.2314
H5	1.8951	0.9631	3.0447	2.1124		3.7506
H6	1.8555	3.1109	1.0168	2.2314	3.7506

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/TZVP

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	108.376	C1	N3	H6	108.332
O2	C1	N3	119.464	O2	C1	H4	114.357
N3	C1	H4	126.179

	hartrees
Energy at 0K	-169.493181
Energy at 298.15K	-169.497336
HF Energy	-168.974834
Nuclear repulsion energy	71.087661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3577	59.52
2	A'	3571	3385	10.33
3	A'	3189	3023	24.15
4	A'	1721	1631	238.76
5	A'	1429	1354	14.09
6	A'	1392	1320	4.04
7	A'	1204	1141	99.61
8	A'	1080	1023	187.23
9	A'	596	565	51.94
10	A"	1056	1001	1.79
11	A"	829	785	36.21
12	A"	612	580	188.77

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.114	-0.338
N3	1.160	-0.095
H4	-0.259	1.475
H5	-0.806	-1.259
H6	1.860	0.641

	C1	O2	N3	H4	H5	H6
C1		1.3470	1.2685	1.0874	1.8613	1.8729
O2	1.3470		2.2865	2.0047	0.9705	3.1308
N3	1.2685	2.2865		2.1162	2.2843	1.0160
H4	1.0874	2.0047	2.1162		2.7879	2.2771
H5	1.8613	0.9705	2.2843	2.7879		3.2735
H6	1.8729	3.1308	1.0160	2.2771	3.2735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.716	C1	N3	H6	109.647
O2	C1	N3	121.879	O2	C1	H4	110.420
N3	C1	H4	127.701

	hartrees
Energy at 0K	-169.486811
Energy at 298.15K	-169.490888
HF Energy	-168.967983
Nuclear repulsion energy	70.668939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3608	40.53
2	A'	3486	3304	7.88
3	A'	3249	3080	9.40
4	A'	1714	1625	234.85
5	A'	1453	1377	0.22
6	A'	1354	1284	31.21
7	A'	1138	1078	229.45
8	A'	1085	1028	70.03
9	A'	593	562	39.96
10	A"	1093	1036	74.44
11	A"	824	781	44.05
12	A"	502	475	84.71

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.103	-0.355
N3	1.227	0.125
H4	-0.300	1.482
H5	-0.814	-1.278
H6	1.346	-0.891

	C1	O2	N3	H4	H5	H6
C1		1.3602	1.2673	1.0829	1.9032	1.8941
O2	1.3602		2.3783	2.0046	0.9677	2.5066
N3	1.2673	2.3783		2.0434	2.4769	1.0223
H4	1.0829	2.0046	2.0434		2.8081	2.8882
H5	1.9032	0.9677	2.4769	2.8081		2.1949
H6	1.8941	2.5066	1.0223	2.8882	2.1949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.512	C1	N3	H6	111.192
O2	C1	N3	129.656	O2	C1	H4	109.749
N3	C1	H4	120.595