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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	-169.439437
Energy at 298.15K	-169.443387
HF Energy	-168.915219
Nuclear repulsion energy	70.197719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3853	3673
2	A'	3494	3330
3	A'	3052	2909
4	A'	1756	1674
5	A'	1423	1356
6	A'	1351	1287
7	A'	1203	1147
8	A'	1073	1023
9	A'	606	578
10	A"	1023	975
11	A"	826	788
12	A"	361	344

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.014	-0.532
N3	1.210	-0.031
H4	-0.335	1.438
H5	-1.846	-0.039
H6	1.820	0.797

	C1	O2	N3	H4	H5	H6
C1		1.3635	1.2779	1.1101	1.8925	1.8676
O2	1.3635		2.2798	2.0839	0.9667	3.1305
N3	1.2779	2.2798		2.1317	3.0557	1.0288
H4	1.1101	2.0839	2.1317		2.1131	2.2481
H5	1.8925	0.9667	3.0557	2.1131		3.7601
H6	1.8676	3.1305	1.0288	2.2481	3.7601

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD(T)/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	107.389	C1	N3	H6	107.635
O2	C1	N3	119.303	O2	C1	H4	114.415
N3	C1	H4	126.281

	hartrees
Energy at 0K	-169.449235
Energy at 298.15K	-169.453380
HF Energy	-168.925919
Nuclear repulsion energy	70.558441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3747	3571
2	A'	3502	3338
3	A'	3131	2984
4	A'	1734	1653
5	A'	1402	1336
6	A'	1387	1322
7	A'	1202	1146
8	A'	1081	1030
9	A'	577	550
10	A"	1036	987
11	A"	830	791
12	A"	624	595

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.123	-0.336
N3	1.168	-0.105
H4	-0.262	1.495
H5	-0.799	-1.255
H6	1.871	0.645

	C1	O2	N3	H4	H5	H6
C1		1.3545	1.2809	1.1047	1.8573	1.8843
O2	1.3545		2.3024	2.0229	0.9747	3.1506
N3	1.2809	2.3024		2.1455	2.2784	1.0282
H4	1.1047	2.0229	2.1455		2.8017	2.2960
H5	1.8573	0.9747	2.2784	2.8017		3.2772
H6	1.8843	3.1506	1.0282	2.2960	3.2772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.579	C1	N3	H6	108.890
O2	C1	N3	121.739	O2	C1	H4	110.274
N3	C1	H4	127.987

	hartrees
Energy at 0K	-169.444985
Energy at 298.15K	-169.449066
HF Energy	-168.920330
Nuclear repulsion energy	70.160770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3775	3598
2	A'	3404	3245
3	A'	3192	3043
4	A'	1727	1646
5	A'	1406	1340
6	A'	1377	1312
7	A'	1149	1095
8	A'	1096	1045
9	A'	576	549
10	A"	1071	1021
11	A"	837	797
12	A"	519	495

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.112	-0.350
N3	1.239	0.118
H4	-0.297	1.503
H5	-0.807	-1.273
H6	1.332	-0.913

	C1	O2	N3	H4	H5	H6
C1		1.3660	1.2804	1.1005	1.8962	1.9006
O2	1.3660		2.3970	2.0242	0.9721	2.5080
N3	1.2804	2.3970		2.0673	2.4739	1.0355
H4	1.1005	2.0242	2.0673		2.8221	2.9134
H5	1.8962	0.9721	2.4739	2.8221		2.1689
H6	1.9006	2.5080	1.0355	2.9134	2.1689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.186	C1	N3	H6	109.851
O2	C1	N3	129.827	O2	C1	H4	109.841
N3	C1	H4	120.333