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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	-169.490708
Energy at 298.15K	-169.494666
HF Energy	-168.965191
Nuclear repulsion energy	71.009365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3957	3700	76.20
2	A'	3597	3363	6.40
3	A'	3132	2929	43.09
4	A'	1810	1693	182.14
5	A'	1490	1394	8.28
6	A'	1384	1294	159.71
7	A'	1234	1154	55.76
8	A'	1095	1024	201.53
9	A'	633	592	0.67
10	A"	1068	999	4.03
11	A"	845	790	62.08
12	A"	332	311	79.30

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.000	-0.537
N3	1.196	-0.012
H4	-0.334	1.412
H5	-1.838	-0.074
H6	1.800	0.802

	C1	O2	N3	H4	H5	H6
C1		1.3527	1.2568	1.0912	1.8918	1.8504
O2	1.3527		2.2579	2.0602	0.9573	3.1038
N3	1.2568	2.2579		2.0907	3.0347	1.0137
H4	1.0912	2.0602	2.0907		2.1148	2.2199
H5	1.8918	0.9573	3.0347	2.1148		3.7422
H6	1.8504	3.1038	1.0137	2.2199	3.7422

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP3/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	108.761	C1	N3	H6	108.698
O2	C1	N3	119.788	O2	C1	H4	114.497
N3	C1	H4	125.715

	hartrees
Energy at 0K	-169.493732
Energy at 298.15K	-169.497820
HF Energy	-168.969175
Nuclear repulsion energy	71.033239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3898	3646	36.53
2	A'	3517	3289	8.99
3	A'	3259	3048	10.02
4	A'	1784	1669	255.16
5	A'	1471	1375	1.70
6	A'	1394	1304	26.81
7	A'	1174	1097	215.15
8	A'	1117	1045	80.10
9	A'	609	569	42.47
10	A"	1110	1038	71.24
11	A"	848	793	45.38
12	A"	477	446	90.24

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.094	-0.356
N3	1.218	0.124
H4	-0.298	1.484
H5	-0.811	-1.275
H6	1.334	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3549	1.2591	1.0819	1.8998	1.8857
O2	1.3549		2.3608	2.0044	0.9611	2.4857
N3	1.2591	2.3608		2.0364	2.4637	1.0193
H4	1.0819	2.0044	2.0364		2.8055	2.8798
H5	1.8998	0.9611	2.4637	2.8055		2.1793
H6	1.8857	2.4857	1.0193	2.8798	2.1793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.045	C1	N3	H6	111.275
O2	C1	N3	129.111	O2	C1	H4	110.186
N3	C1	H4	120.703