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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	-168.689165
Energy at 298.15K	-168.693073
HF Energy	-168.577461
Nuclear repulsion energy	69.697598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3547	20.18
2	A'	3408	3408	1.58
3	A'	3037	3037	73.28
4	A'	1753	1753	108.84
5	A'	1442	1442	7.40
6	A'	1298	1298	124.76
7	A'	1176	1176	63.81
8	A'	998	998	293.02
9	A'	618	618	1.87
10	A"	1077	1077	3.70
11	A"	836	836	73.51
12	A"	331	331	84.19

Atom	x (Å)	y (Å)
C1	0.000	0.394
O2	-1.010	-0.562
N3	1.207	0.006
H4	-0.367	1.425
H5	-1.892	-0.114
H6	1.886	0.779

	C1	O2	N3	H4	H5	H6
C1		1.3904	1.2680	1.0948	1.9588	1.9246
O2	1.3904		2.2890	2.0887	0.9894	3.1910
N3	1.2680	2.2890		2.1192	3.1017	1.0279
H4	1.0948	2.0887	2.1192		2.1667	2.3435
H5	1.9588	0.9894	3.1017	2.1667		3.8817
H6	1.9246	3.1910	1.0279	2.3435	3.8817

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/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	109.640	C1	N3	H6	113.511
O2	C1	N3	118.798	O2	C1	H4	113.845
N3	C1	H4	127.357

	hartrees
Energy at 0K	-168.699042
Energy at 298.15K	-168.703107
HF Energy	-168.586398
Nuclear repulsion energy	69.433939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3484	4.65
2	A'	3329	3329	11.07
3	A'	3238	3238	10.91
4	A'	1684	1684	133.18
5	A'	1448	1448	0.53
6	A'	1342	1342	19.40
7	A'	1128	1128	251.92
8	A'	1016	1016	122.90
9	A'	572	572	35.22
10	A"	1106	1106	85.44
11	A"	852	852	48.66
12	A"	523	523	118.88

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.122	-0.386
N3	1.241	0.164
H4	-0.337	1.471
H5	-0.844	-1.342
H6	1.467	-0.846

	C1	O2	N3	H4	H5	H6
C1		1.3956	1.2724	1.0811	1.9757	1.9535
O2	1.3956		2.4259	2.0162	0.9952	2.6291
N3	1.2724	2.4259		2.0496	2.5724	1.0346
H4	1.0811	2.0162	2.0496		2.8586	2.9368
H5	1.9757	0.9952	2.5724	2.8586		2.3641
H6	1.9535	2.6291	1.0346	2.9368	2.3641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.342	C1	N3	H6	115.338
O2	C1	N3	130.759	O2	C1	H4	108.328
N3	C1	H4	120.913