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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	-167.332854
Energy at 298.15K	-167.336639
HF Energy	-167.270843
Nuclear repulsion energy	68.174306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3824	13.13
2	A'	3545	3545	11.72
3	A'	3321	3321	5.12
4	A'	1801	1801	60.94
5	A'	1531	1531	31.26
6	A'	1397	1397	34.89
7	A'	1309	1309	67.74
8	A'	1133	1133	105.44
9	A'	563	563	1.32
10	A"	1055	1055	4.31
11	A"	793	793	30.64
12	A"	378	378	31.37

Atom	x (Å)	y (Å)
C1	0.000	0.404
O2	-1.039	-0.550
N3	1.239	-0.049
H4	-0.327	1.469
H5	-1.881	0.024
H6	1.847	0.831

	C1	O2	N3	H4	H5	H6
C1		1.4102	1.3188	1.1140	1.9188	1.8963
O2	1.4102		2.3320	2.1408	1.0190	3.1999
N3	1.3188	2.3320		2.1802	3.1204	1.0704
H4	1.1140	2.1408	2.1802		2.1222	2.2654
H5	1.9188	1.0190	3.1204	2.1222		3.8148
H6	1.8963	3.1999	1.0704	2.2654	3.8148

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/STO-3G

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	103.170	C1	N3	H6	104.585
O2	C1	N3	117.375	O2	C1	H4	115.508
N3	C1	H4	127.118

	hartrees
Energy at 0K	-167.341118
Energy at 298.15K	-167.345061
HF Energy	-167.277560
Nuclear repulsion energy	68.257841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3767	24.97
2	A'	3468	3468	22.91
3	A'	3464	3464	12.65
4	A'	1747	1747	74.74
5	A'	1535	1535	14.51
6	A'	1487	1487	6.69
7	A'	1262	1262	63.15
8	A'	1124	1124	55.03
9	A'	551	551	31.44
10	A"	1142	1142	40.09
11	A"	798	798	5.60
12	A"	560	560	68.22

Atom	x (Å)	y (Å)
C1	0.000	0.457
O2	-1.147	-0.357
N3	1.276	0.122
H4	-0.287	1.525
H5	-0.761	-1.305
H6	1.293	-0.955

	C1	O2	N3	H4	H5	H6
C1		1.4068	1.3194	1.1058	1.9191	1.9149
O2	1.4068		2.4702	2.0695	1.0235	2.5127
N3	1.3194	2.4702		2.1003	2.4868	1.0772
H4	1.1058	2.0695	2.1003		2.8693	2.9407
H5	1.9191	1.0235	2.4868	2.8693		2.0835
H6	1.9149	2.5127	1.0772	2.9407	2.0835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.176	C1	N3	H6	105.631
O2	C1	N3	129.916	O2	C1	H4	110.336
N3	C1	H4	119.747