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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	-169.477415
Energy at 298.15K	-169.481378
HF Energy	-168.949553
Nuclear repulsion energy	70.848266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3962	3784	73.54
2	A'	3573	3412	3.80
3	A'	3091	2953	50.68
4	A'	1809	1728	160.51
5	A'	1474	1408	14.05
6	A'	1382	1320	157.84
7	A'	1234	1179	58.46
8	A'	1097	1048	189.79
9	A'	625	597	0.55
10	A"	1069	1021	5.38
11	A"	852	814	52.28
12	A"	339	324	75.60

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.004	-0.535
N3	1.200	-0.017
H4	-0.335	1.419
H5	-1.836	-0.064
H6	1.803	0.802

	C1	O2	N3	H4	H5	H6
C1		1.3542	1.2617	1.0971	1.8869	1.8528
O2	1.3542		2.2637	2.0652	0.9561	3.1088
N3	1.2617	2.2637		2.1011	3.0356	1.0170
H4	1.0971	2.0652	2.1011		2.1094	2.2243
H5	1.8869	0.9561	3.0356	2.1094		3.7397
H6	1.8528	3.1088	1.0170	2.2243	3.7397

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/6-311G**

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	108.282	C1	N3	H6	108.321
O2	C1	N3	119.803	O2	C1	H4	114.405
N3	C1	H4	125.792

	hartrees
Energy at 0K	-169.487187
Energy at 298.15K	-169.491364
HF Energy	-168.960591
Nuclear repulsion energy	71.212924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3703	51.82
2	A'	3582	3421	4.56
3	A'	3163	3021	28.71
4	A'	1788	1707	236.57
5	A'	1447	1382	22.11
6	A'	1422	1358	1.53
7	A'	1236	1180	93.16
8	A'	1105	1055	190.58
9	A'	601	574	51.32
10	A"	1081	1032	0.02
11	A"	854	816	31.28
12	A"	609	582	181.93

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.112	-0.341
N3	1.158	-0.091
H4	-0.260	1.477
H5	-0.806	-1.254
H6	1.854	0.649

	C1	O2	N3	H4	H5	H6
C1		1.3454	1.2646	1.0921	1.8541	1.8690
O2	1.3454		2.2839	2.0075	0.9626	3.1273
N3	1.2646	2.2839		2.1147	2.2821	1.0162
H4	1.0921	2.0075	2.1147		2.7844	2.2712
H5	1.8541	0.9626	2.2821	2.7844		3.2705
H6	1.8690	3.1273	1.0162	2.2712	3.2705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.704	C1	N3	H6	109.579
O2	C1	N3	122.075	O2	C1	H4	110.463
N3	C1	H4	127.462

	hartrees
Energy at 0K	-169.481682
Energy at 298.15K	-169.485784
HF Energy	-168.954485
Nuclear repulsion energy	70.864561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3901	3726	33.45
2	A'	3492	3335	6.73
3	A'	3217	3072	12.93
4	A'	1783	1703	232.25
5	A'	1448	1383	2.94
6	A'	1403	1340	24.99
7	A'	1175	1122	217.61
8	A'	1122	1071	68.28
9	A'	602	575	40.26
10	A"	1109	1059	67.53
11	A"	864	826	47.38
12	A"	494	471	84.15

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.099	-0.353
N3	1.223	0.122
H4	-0.298	1.488
H5	-0.810	-1.269
H6	1.333	-0.895

	C1	O2	N3	H4	H5	H6
C1		1.3557	1.2644	1.0879	1.8926	1.8881
O2	1.3557		2.3698	2.0076	0.9603	2.4915
N3	1.2644	2.3698		2.0445	2.4633	1.0229
H4	1.0879	2.0076	2.0445		2.8041	2.8879
H5	1.8926	0.9603	2.4633	2.8041		2.1756
H6	1.8881	2.4915	1.0229	2.8879	2.1756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.394	C1	N3	H6	110.832
O2	C1	N3	129.465	O2	C1	H4	110.001
N3	C1	H4	120.534