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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	-169.419644
Energy at 298.15K	-169.423606
HF Energy	-168.915109
Nuclear repulsion energy	70.606959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3937	3710	80.58
2	A'	3605	3397	7.18
3	A'	3153	2971	43.32
4	A'	1805	1701	196.85
5	A'	1476	1391	9.07
6	A'	1362	1284	159.02
7	A'	1219	1149	54.67
8	A'	1090	1027	203.53
9	A'	617	582	1.12
10	A"	1060	999	4.86
11	A"	847	798	72.37
12	A"	353	333	85.74

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.007	-0.535
N3	1.203	-0.017
H4	-0.330	1.420
H5	-1.856	-0.084
H6	1.821	0.790

	C1	O2	N3	H4	H5	H6
C1		1.3599	1.2660	1.0916	1.9129	1.8669
O2	1.3599		2.2691	2.0685	0.9620	3.1228
N3	1.2660	2.2691		2.1005	3.0593	1.0166
H4	1.0916	2.0685	2.1005		2.1420	2.2416
H5	1.9129	0.9620	3.0593	2.1420		3.7796
H6	1.8669	3.1228	1.0166	2.2416	3.7796

All results from a given calculation for HOCHNH (hydroxymethylimine)

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

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	109.755	C1	N3	H6	109.261
O2	C1	N3	119.521	O2	C1	H4	114.649
N3	C1	H4	125.830

	hartrees
Energy at 0K	-169.429237
Energy at 298.15K	-169.433390
HF Energy	-168.926105
Nuclear repulsion energy	70.944218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3637	59.11
2	A'	3617	3409	7.97
3	A'	3226	3040	21.82
4	A'	1782	1679	272.12
5	A'	1448	1364	14.89
6	A'	1398	1318	2.52
7	A'	1220	1150	98.16
8	A'	1098	1034	198.20
9	A'	595	561	53.23
10	A"	1073	1011	0.13
11	A"	850	801	45.89
12	A"	598	563	200.34

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.115	-0.343
N3	1.163	-0.089
H4	-0.257	1.476
H5	-0.828	-1.267
H6	1.870	0.640

	C1	O2	N3	H4	H5	H6
C1		1.3512	1.2693	1.0867	1.8787	1.8824
O2	1.3512		2.2923	2.0108	0.9679	3.1426
N3	1.2693	2.2923		2.1130	2.3126	1.0157
H4	1.0867	2.0108	2.1130		2.8012	2.2848
H5	1.8787	0.9679	2.3126	2.8012		3.3032
H6	1.8824	3.1426	1.0157	2.2848	3.3032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.054	C1	N3	H6	110.452
O2	C1	N3	122.002	O2	C1	H4	110.668
N3	C1	H4	127.329

	hartrees
Energy at 0K	-169.422950
Energy at 298.15K	-169.427022
HF Energy	-168.919132
Nuclear repulsion energy	70.542134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3663	40.51
2	A'	3535	3331	7.69
3	A'	3284	3094	8.43
4	A'	1777	1674	268.64
5	A'	1449	1365	2.39
6	A'	1375	1296	30.86
7	A'	1150	1083	235.59
8	A'	1107	1043	72.61
9	A'	597	563	40.63
10	A"	1108	1044	74.70
11	A"	858	809	50.23
12	A"	479	451	95.14

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.103	-0.358
N3	1.228	0.126
H4	-0.300	1.485
H5	-0.835	-1.286
H6	1.361	-0.886

	C1	O2	N3	H4	H5	H6
C1		1.3643	1.2685	1.0825	1.9216	1.9039
O2	1.3643		2.3802	2.0106	0.9654	2.5194
N3	1.2685	2.3802		2.0448	2.4994	1.0213
H4	1.0825	2.0106	2.0448		2.8220	2.8954
H5	1.9216	0.9654	2.4994	2.8220		2.2315
H6	1.9039	2.5194	1.0213	2.8954	2.2315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.966	C1	N3	H6	112.052
O2	C1	N3	129.358	O2	C1	H4	109.984
N3	C1	H4	120.658