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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	-169.604609
Energy at 298.15K	-169.608611
HF Energy	-168.976495
Nuclear repulsion energy	70.910577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3720	83.82
2	A'	3559	3402	10.81
3	A'	3101	2964	35.38
4	A'	1775	1696	200.88
5	A'	1437	1374	17.48
6	A'	1353	1293	162.31
7	A'	1212	1159	41.67
8	A'	1078	1031	200.74
9	A'	620	592	1.12
10	A"	1051	1005	2.25
11	A"	843	806	60.80
12	A"	388	371	68.01

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.003	-0.533
N3	1.197	-0.017
H4	-0.330	1.416
H5	-1.845	-0.075
H6	1.817	0.785

	C1	O2	N3	H4	H5	H6
C1		1.3529	1.2599	1.0910	1.8994	1.8631
O2	1.3529		2.2596	2.0612	0.9589	3.1130
N3	1.2599	2.2596		2.0936	3.0430	1.0141
H4	1.0910	2.0612	2.0936		2.1255	2.2377
H5	1.8994	0.9589	3.0430	2.1255		3.7623
H6	1.8631	3.1130	1.0141	2.2377	3.7623

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD/aug-cc-pVTZ

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	109.310	C1	N3	H6	109.557
O2	C1	N3	119.687	O2	C1	H4	114.576
N3	C1	H4	125.737

	hartrees
Energy at 0K	-169.612903
Energy at 298.15K	-169.617064
HF Energy	-168.985581
Nuclear repulsion energy	71.250211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3634	60.64
2	A'	3564	3407	10.50
3	A'	3165	3025	18.52
4	A'	1749	1672	274.74
5	A'	1417	1355	22.03
6	A'	1393	1331	0.74
7	A'	1210	1157	95.31
8	A'	1089	1041	184.36
9	A'	594	567	48.47
10	A"	1066	1019	0.37
11	A"	845	807	34.22
12	A"	606	579	163.42

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.111	-0.339
N3	1.157	-0.091
H4	-0.252	1.474
H5	-0.819	-1.259
H6	1.864	0.635

	C1	O2	N3	H4	H5	H6
C1		1.3442	1.2634	1.0866	1.8657	1.8765
O2	1.3442		2.2815	2.0063	0.9655	3.1306
N3	1.2634	2.2815		2.1058	2.2952	1.0136
H4	1.0866	2.0063	2.1058		2.7914	2.2763
H5	1.8657	0.9655	2.2952	2.7914		3.2842
H6	1.8765	3.1306	1.0136	2.2763	3.2842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.605	C1	N3	H6	110.521
O2	C1	N3	122.050	O2	C1	H4	110.810
N3	C1	H4	127.140

	hartrees
Energy at 0K	-169.607331
Energy at 298.15K	-169.611421
HF Energy	-168.979308
Nuclear repulsion energy	70.883748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3666	44.96
2	A'	3483	3329	7.80
3	A'	3210	3068	7.31
4	A'	1748	1671	265.89
5	A'	1424	1361	3.33
6	A'	1377	1316	32.20
7	A'	1148	1097	247.96
8	A'	1101	1053	50.79
9	A'	599	572	32.24
10	A"	1088	1039	60.58
11	A"	862	823	48.46
12	A"	492	470	72.22

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.098	-0.353
N3	1.221	0.121
H4	-0.296	1.485
H5	-0.822	-1.275
H6	1.355	-0.890

	C1	O2	N3	H4	H5	H6
C1		1.3556	1.2625	1.0834	1.9044	1.9005
O2	1.3556		2.3666	2.0046	0.9627	2.5114
N3	1.2625	2.3666		2.0399	2.4747	1.0195
H4	1.0834	2.0046	2.0399		2.8095	2.8922
H5	1.9044	0.9627	2.4747	2.8095		2.2117
H6	1.9005	2.5114	1.0195	2.8922	2.2117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.293	C1	N3	H6	112.340
O2	C1	N3	129.327	O2	C1	H4	110.048
N3	C1	H4	120.624