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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	-169.405539
Energy at 298.15K	-169.409504
HF Energy	-168.906985
Nuclear repulsion energy	70.676431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3950	3704	62.66
2	A'	3602	3377	1.51
3	A'	3143	2947	52.35
4	A'	1829	1714	156.12
5	A'	1489	1396	14.31
6	A'	1374	1289	163.05
7	A'	1234	1157	59.18
8	A'	1098	1030	193.71
9	A'	621	582	0.89
10	A"	1071	1004	9.03
11	A"	856	802	54.28
12	A"	349	328	81.15

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.005	-0.536
N3	1.201	-0.017
H4	-0.333	1.419
H5	-1.849	-0.076
H6	1.816	0.792

	C1	O2	N3	H4	H5	H6
C1		1.3589	1.2647	1.0923	1.9039	1.8628
O2	1.3589		2.2668	2.0671	0.9607	3.1186
N3	1.2647	2.2668		2.1012	3.0507	1.0166
H4	1.0923	2.0671	2.1012		2.1290	2.2385
H5	1.9039	0.9607	3.0507	2.1290		3.7666
H6	1.8628	3.1186	1.0166	2.2385	3.7666

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/6-31G**

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	109.118	C1	N3	H6	109.006
O2	C1	N3	119.498	O2	C1	H4	114.541
N3	C1	H4	125.961

	hartrees
Energy at 0K	-169.415671
Energy at 298.15K	-169.419844
HF Energy	-168.918408
Nuclear repulsion energy	71.036839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3630	48.65
2	A'	3615	3389	2.08
3	A'	3218	3017	30.29
4	A'	1806	1693	225.32
5	A'	1461	1370	24.94
6	A'	1416	1327	5.43
7	A'	1231	1154	99.75
8	A'	1108	1039	186.65
9	A'	597	560	51.99
10	A"	1083	1015	0.23
11	A"	860	807	32.43
12	A"	620	581	200.44

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.114	-0.343
N3	1.161	-0.090
H4	-0.261	1.475
H5	-0.812	-1.261
H6	1.864	0.642

	C1	O2	N3	H4	H5	H6
C1		1.3502	1.2675	1.0874	1.8668	1.8777
O2	1.3502		2.2890	2.0082	0.9669	3.1375
N3	1.2675	2.2890		2.1144	2.2946	1.0156
H4	1.0874	2.0082	2.1144		2.7914	2.2828
H5	1.8668	0.9669	2.2946	2.7914		3.2847
H6	1.8777	3.1375	1.0156	2.2828	3.2847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.173	C1	N3	H6	110.169
O2	C1	N3	121.930	O2	C1	H4	110.481
N3	C1	H4	127.590

	hartrees
Energy at 0K	-169.410330
Energy at 298.15K	-169.414424
HF Energy	-168.912325
Nuclear repulsion energy	70.638573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3653	28.16
2	A'	3532	3311	6.59
3	A'	3275	3070	14.27
4	A'	1800	1687	220.39
5	A'	1455	1364	3.46
6	A'	1402	1314	21.03
7	A'	1161	1088	257.61
8	A'	1122	1052	51.12
9	A'	602	565	38.13
10	A"	1113	1044	68.38
11	A"	867	813	55.20
12	A"	496	465	95.86

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.103	-0.357
N3	1.227	0.127
H4	-0.299	1.483
H5	-0.827	-1.281
H6	1.358	-0.886

	C1	O2	N3	H4	H5	H6
C1		1.3613	1.2669	1.0834	1.9112	1.8992
O2	1.3613		2.3793	2.0074	0.9644	2.5165
N3	1.2669	2.3793		2.0419	2.4905	1.0215
H4	1.0834	2.0074	2.0419		2.8140	2.8912
H5	1.9112	0.9644	2.4905	2.8140		2.2203
H6	1.8992	2.5165	1.0215	2.8912	2.2203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.334	C1	N3	H6	111.739
O2	C1	N3	129.689	O2	C1	H4	109.871
N3	C1	H4	120.440