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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.586607
Energy at 298.15K	-169.590619
HF Energy	-168.972844
Nuclear repulsion energy	71.105514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3957	3738	87.38
2	A'	3599	3400	8.33
3	A'	3119	2947	42.81
4	A'	1812	1712	179.99
5	A'	1461	1381	17.71
6	A'	1372	1296	163.85
7	A'	1225	1158	43.50
8	A'	1096	1035	197.55
9	A'	627	592	0.97
10	A"	1072	1013	3.80
11	A"	853	806	56.06
12	A"	383	362	70.20

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-1.001	-0.533
N3	1.196	-0.014
H4	-0.330	1.410
H5	-1.837	-0.072
H6	1.803	0.794

	C1	O2	N3	H4	H5	H6
C1		1.3490	1.2563	1.0897	1.8900	1.8522
O2	1.3490		2.2566	2.0555	0.9550	3.1022
N3	1.2563	2.2566		2.0874	3.0332	1.0114
H4	1.0897	2.0555	2.0874		2.1137	2.2209
H5	1.8900	0.9550	3.0332	2.1137		3.7422
H6	1.8522	3.1022	1.0114	2.2209	3.7422

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP3/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	109.030	C1	N3	H6	109.050
O2	C1	N3	119.986	O2	C1	H4	114.470
N3	C1	H4	125.544

	hartrees
Energy at 0K	-169.589929
Energy at 298.15K	-169.594041
HF Energy	-168.976436
Nuclear repulsion energy	71.119664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3680	43.94
2	A'	3514	3320	6.55
3	A'	3234	3055	9.11
4	A'	1785	1686	250.12
5	A'	1439	1359	4.52
6	A'	1397	1320	26.76
7	A'	1161	1097	255.17
8	A'	1121	1059	44.11
9	A'	607	574	35.98
10	A"	1108	1047	64.33
11	A"	877	828	50.53
12	A"	499	472	75.42

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.094	-0.351
N3	1.217	0.119
H4	-0.293	1.483
H5	-0.813	-1.268
H6	1.339	-0.891

	C1	O2	N3	H4	H5	H6
C1		1.3514	1.2589	1.0816	1.8939	1.8894
O2	1.3514		2.3582	2.0017	0.9590	2.4923
N3	1.2589	2.3582		2.0347	2.4591	1.0174
H4	1.0816	2.0017	2.0347		2.8002	2.8809
H5	1.8939	0.9590	2.4591	2.8002		2.1855
H6	1.8894	2.4923	1.0174	2.8809	2.1855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.932	C1	N3	H6	111.768
O2	C1	N3	129.195	O2	C1	H4	110.227
N3	C1	H4	120.578