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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	-169.606265
Energy at 298.15K	-169.610267
HF Energy	-168.976366
Nuclear repulsion energy	70.868184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3738	81.66
2	A'	3557	3423	10.59
3	A'	3097	2980	36.72
4	A'	1767	1701	200.42
5	A'	1433	1379	16.92
6	A'	1350	1299	159.94
7	A'	1209	1164	43.15
8	A'	1074	1034	200.47
9	A'	618	595	1.17
10	A"	1048	1008	2.20
11	A"	840	809	61.02
12	A"	391	376	67.29

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.003	-0.533
N3	1.198	-0.017
H4	-0.331	1.416
H5	-1.846	-0.074
H6	1.819	0.785

	C1	O2	N3	H4	H5	H6
C1		1.3540	1.2607	1.0913	1.8999	1.8640
O2	1.3540		2.2608	2.0619	0.9593	3.1146
N3	1.2607	2.2608		2.0954	3.0441	1.0142
H4	1.0913	2.0619	2.0954		2.1251	2.2402
H5	1.8999	0.9593	3.0441	2.1251		3.7637
H6	1.8640	3.1146	1.0142	2.2402	3.7637

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD/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	109.238	C1	N3	H6	109.565
O2	C1	N3	119.642	O2	C1	H4	114.539
N3	C1	H4	125.819

	hartrees
Energy at 0K	-169.614547
Energy at 298.15K	-169.618705
HF Energy	-168.985451
Nuclear repulsion energy	71.208527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3652	59.56
2	A'	3562	3428	10.08
3	A'	3162	3043	19.07
4	A'	1741	1676	273.31
5	A'	1413	1360	22.42
6	A'	1390	1338	0.67
7	A'	1207	1162	92.78
8	A'	1086	1045	183.81
9	A'	592	570	48.23
10	A"	1062	1022	0.41
11	A"	842	810	33.87
12	A"	607	584	162.66

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.112	-0.339
N3	1.157	-0.091
H4	-0.253	1.475
H5	-0.818	-1.260
H6	1.865	0.635

	C1	O2	N3	H4	H5	H6
C1		1.3452	1.2644	1.0868	1.8660	1.8775
O2	1.3452		2.2828	2.0070	0.9660	3.1321
N3	1.2644	2.2828		2.1075	2.2948	1.0138
H4	1.0868	2.0070	2.1075		2.7918	2.2785
H5	1.8660	0.9660	2.2948	2.7918		3.2841
H6	1.8775	3.1321	1.0138	2.2785	3.2841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.527	C1	N3	H6	110.522
O2	C1	N3	122.011	O2	C1	H4	110.783
N3	C1	H4	127.206

	hartrees
Energy at 0K	-169.608999
Energy at 298.15K	-169.613086
HF Energy	-168.979168
Nuclear repulsion energy	70.833236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3684	44.15
2	A'	3480	3349	7.64
3	A'	3207	3086	7.45
4	A'	1740	1675	265.61
5	A'	1422	1368	2.91
6	A'	1373	1321	33.13
7	A'	1145	1102	242.51
8	A'	1097	1056	55.13
9	A'	597	574	31.93
10	A"	1084	1044	60.20
11	A"	858	826	48.41
12	A"	494	475	71.54

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.099	-0.353
N3	1.222	0.121
H4	-0.297	1.485
H5	-0.822	-1.276
H6	1.357	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3568	1.2635	1.0836	1.9049	1.9015
O2	1.3568		2.3688	2.0053	0.9631	2.5137
N3	1.2635	2.3688		2.0412	2.4758	1.0196
H4	1.0836	2.0053	2.0412		2.8100	2.8935
H5	1.9049	0.9631	2.4758	2.8100		2.2130
H6	1.9015	2.5137	1.0196	2.8935	2.2130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.214	C1	N3	H6	112.345
O2	C1	N3	129.351	O2	C1	H4	110.006
N3	C1	H4	120.644