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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	-169.424419
Energy at 298.15K	-169.428383
HF Energy	-168.916125
Nuclear repulsion energy	70.383630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3726	68.71
2	A'	3526	3382	1.17
3	A'	3076	2951	60.67
4	A'	1790	1718	161.93
5	A'	1442	1383	22.91
6	A'	1364	1308	147.13
7	A'	1216	1167	54.33
8	A'	1085	1041	180.29
9	A'	615	590	0.60
10	A"	1046	1004	5.58
11	A"	838	804	48.33
12	A"	358	343	69.25

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.011	-0.533
N3	1.207	-0.026
H4	-0.335	1.434
H5	-1.844	-0.047
H6	1.817	0.799

	C1	O2	N3	H4	H5	H6
C1		1.3604	1.2724	1.1083	1.8923	1.8651
O2	1.3604		2.2745	2.0801	0.9648	3.1256
N3	1.2724	2.2745		2.1233	3.0508	1.0264
H4	1.1083	2.0801	2.1233		2.1147	2.2432
H5	1.8923	0.9648	3.0508	2.1147		3.7574
H6	1.8651	3.1256	1.0264	2.2432	3.7574

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD/cc-pVDZ

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	107.724	C1	N3	H6	107.969
O2	C1	N3	119.479	O2	C1	H4	114.446
N3	C1	H4	126.076

	hartrees
Energy at 0K	-169.434234
Energy at 298.15K	-169.438395
HF Energy	-168.926797
Nuclear repulsion energy	70.740088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3630	47.95
2	A'	3533	3389	1.60
3	A'	3151	3023	34.32
4	A'	1767	1695	230.10
5	A'	1420	1362	26.55
6	A'	1400	1343	0.70
7	A'	1216	1167	87.71
8	A'	1094	1050	172.60
9	A'	586	562	49.12
10	A"	1057	1014	0.07
11	A"	841	807	26.44
12	A"	623	598	170.46

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.120	-0.337
N3	1.165	-0.100
H4	-0.261	1.491
H5	-0.802	-1.256
H6	1.867	0.648

	C1	O2	N3	H4	H5	H6
C1		1.3514	1.2757	1.1032	1.8572	1.8808
O2	1.3514		2.2971	2.0200	0.9724	3.1449
N3	1.2757	2.2971		2.1370	2.2808	1.0259
H4	1.1032	2.0200	2.1370		2.7998	2.2890
H5	1.8572	0.9724	2.2808	2.7998		3.2778
H6	1.8808	3.1449	1.0259	2.2890	3.2778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.928	C1	N3	H6	109.131
O2	C1	N3	121.916	O2	C1	H4	110.355
N3	C1	H4	127.729

	hartrees
Energy at 0K	-169.429752
Energy at 298.15K	-169.433849
HF Energy	-168.921334
Nuclear repulsion energy	70.376074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3658	30.23
2	A'	3439	3299	6.84
3	A'	3211	3081	13.71
4	A'	1761	1690	226.98
5	A'	1419	1362	3.60
6	A'	1389	1333	23.55
7	A'	1160	1113	206.29
8	A'	1113	1068	63.50
9	A'	587	563	37.33
10	A"	1088	1044	65.44
11	A"	853	819	42.74
12	A"	515	495	79.14

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.108	-0.350
N3	1.233	0.118
H4	-0.296	1.501
H5	-0.809	-1.273
H6	1.333	-0.910

	C1	O2	N3	H4	H5	H6
C1		1.3619	1.2752	1.0990	1.8962	1.8988
O2	1.3619		2.3871	2.0209	0.9697	2.5036
N3	1.2752	2.3871		2.0619	2.4704	1.0329
H4	1.0990	2.0209	2.0619		2.8204	2.9096
H5	1.8962	0.9697	2.4704	2.8204		2.1718
H6	1.8988	2.5036	1.0329	2.9096	2.1718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.639	C1	N3	H6	110.269
O2	C1	N3	129.668	O2	C1	H4	109.953
N3	C1	H4	120.378