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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	-169.508980
Energy at 298.15K	-169.512977
HF Energy	-168.921742
Nuclear repulsion energy	70.884543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3920	3713	74.81
2	A'	3582	3394	5.38
3	A'	3107	2943	43.59
4	A'	1797	1703	164.50
5	A'	1452	1375	17.61
6	A'	1368	1296	163.20
7	A'	1224	1160	44.16
8	A'	1086	1029	189.06
9	A'	617	585	1.27
10	A"	1063	1007	6.16
11	A"	852	807	53.57
12	A"	384	363	67.52

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.004	-0.530
N3	1.198	-0.021
H4	-0.333	1.417
H5	-1.840	-0.062
H6	1.818	0.784

	C1	O2	N3	H4	H5	H6
C1		1.3516	1.2621	1.0946	1.8912	1.8636
O2	1.3516		2.2607	2.0596	0.9579	3.1131
N3	1.2621	2.2607		2.1013	3.0388	1.0157
H4	1.0946	2.0596	2.1013		2.1116	2.2429
H5	1.8912	0.9579	3.0388	2.1116		3.7547
H6	1.8636	3.1131	1.0157	2.2429	3.7547

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD/6-31G(2df,p)

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	108.747	C1	N3	H6	109.322
O2	C1	N3	119.707	O2	C1	H4	114.281
N3	C1	H4	126.012

	hartrees
Energy at 0K	-169.518141
Energy at 298.15K	-169.522312
HF Energy	-168.931477
Nuclear repulsion energy	71.213758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3624	54.87
2	A'	3588	3399	6.00
3	A'	3174	3007	24.73
4	A'	1770	1677	230.12
5	A'	1426	1351	30.91
6	A'	1412	1337	1.25
7	A'	1218	1154	96.67
8	A'	1096	1038	168.90
9	A'	593	562	48.85
10	A"	1076	1020	0.03
11	A"	854	809	27.87
12	A"	626	593	171.17

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.113	-0.337
N3	1.158	-0.094
H4	-0.260	1.475
H5	-0.811	-1.254
H6	1.864	0.636

	C1	O2	N3	H4	H5	H6
C1		1.3437	1.2655	1.0900	1.8560	1.8769
O2	1.3437		2.2841	2.0024	0.9650	3.1319
N3	1.2655	2.2841		2.1143	2.2852	1.0152
H4	1.0900	2.0024	2.1143		2.7832	2.2833
H5	1.8560	0.9650	2.2852	2.7832		3.2748
H6	1.8769	3.1319	1.0152	2.2833	3.2748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.839	C1	N3	H6	110.288
O2	C1	N3	122.162	O2	C1	H4	110.301
N3	C1	H4	127.537

	hartrees
Energy at 0K	-169.513190
Energy at 298.15K	-169.517300
HF Energy	-168.925837
Nuclear repulsion energy	70.841372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3656	36.21
2	A'	3506	3321	2.86
3	A'	3229	3059	10.36
4	A'	1765	1672	230.28
5	A'	1438	1362	1.78
6	A'	1395	1322	24.19
7	A'	1150	1090	254.80
8	A'	1110	1052	37.05
9	A'	600	569	34.79
10	A"	1104	1046	55.23
11	A"	870	824	52.68
12	A"	519	491	77.15

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.101	-0.350
N3	1.224	0.121
H4	-0.298	1.483
H5	-0.820	-1.270
H6	1.354	-0.892

	C1	O2	N3	H4	H5	H6
C1		1.3541	1.2650	1.0861	1.8950	1.8979
O2	1.3541		2.3726	2.0012	0.9621	2.5136
N3	1.2650	2.3726		2.0426	2.4726	1.0211
H4	1.0861	2.0012	2.0426		2.8021	2.8926
H5	1.8950	0.9621	2.4726	2.8021		2.2061
H6	1.8979	2.5136	1.0211	2.8926	2.2061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.620	C1	N3	H6	111.804
O2	C1	N3	129.855	O2	C1	H4	109.698
N3	C1	H4	120.447