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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	-169.599702
Energy at 298.15K	-169.603708
HF Energy	-168.976740
Nuclear repulsion energy	70.991979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3744	89.74
2	A'	3568	3415	12.49
3	A'	3106	2973	33.72
4	A'	1790	1713	202.26
5	A'	1444	1382	17.26
6	A'	1358	1299	167.33
7	A'	1216	1164	38.93
8	A'	1084	1037	199.99
9	A'	623	596	1.06
10	A"	1059	1013	2.33
11	A"	848	811	60.68
12	A"	385	369	69.64

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.001	-0.533
N3	1.196	-0.016
H4	-0.329	1.415
H5	-1.844	-0.077
H6	1.815	0.787

	C1	O2	N3	H4	H5	H6
C1		1.3513	1.2578	1.0908	1.8987	1.8611
O2	1.3513		2.2572	2.0601	0.9578	3.1101
N3	1.2578	2.2572		2.0906	3.0405	1.0137
H4	1.0908	2.0601	2.0906		2.1264	2.2339
H5	1.8987	0.9578	3.0405	2.1264		3.7597
H6	1.8611	3.1101	1.0137	2.2339	3.7597

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/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	109.447	C1	N3	H6	109.569
O2	C1	N3	119.747	O2	C1	H4	114.615
N3	C1	H4	125.637

	hartrees
Energy at 0K	-169.607894
Energy at 298.15K	-169.612060
HF Energy	-168.985840
Nuclear repulsion energy	71.329391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3660	64.82
2	A'	3574	3421	12.39
3	A'	3169	3033	17.84
4	A'	1767	1691	277.54
5	A'	1424	1363	20.88
6	A'	1396	1336	1.24
7	A'	1215	1162	100.49
8	A'	1094	1047	185.26
9	A'	597	571	48.81
10	A"	1074	1028	0.31
11	A"	850	814	35.10
12	A"	604	578	165.09

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.110	-0.340
N3	1.156	-0.089
H4	-0.253	1.473
H5	-0.820	-1.260
H6	1.861	0.638

	C1	O2	N3	H4	H5	H6
C1		1.3429	1.2610	1.0865	1.8657	1.8742
O2	1.3429		2.2792	2.0053	0.9642	3.1277
N3	1.2610	2.2792		2.1028	2.2966	1.0131
H4	1.0865	2.0053	2.1028		2.7908	2.2725
H5	1.8657	0.9642	2.2966	2.7908		3.2850
H6	1.8742	3.1277	1.0131	2.2725	3.2850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.789	C1	N3	H6	110.532
O2	C1	N3	122.128	O2	C1	H4	110.822
N3	C1	H4	127.050

	hartrees
Energy at 0K	-169.602202
Energy at 298.15K	-169.606297
HF Energy	-168.979588
Nuclear repulsion energy	70.978112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3690	48.17
2	A'	3494	3344	8.57
3	A'	3213	3075	7.32
4	A'	1767	1691	266.93
5	A'	1429	1368	3.79
6	A'	1382	1322	30.26
7	A'	1153	1103	257.64
8	A'	1107	1059	43.95
9	A'	603	577	32.51
10	A"	1094	1047	61.39
11	A"	869	831	48.85
12	A"	489	468	73.55

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.096	-0.353
N3	1.219	0.122
H4	-0.297	1.484
H5	-0.823	-1.275
H6	1.355	-0.888

	C1	O2	N3	H4	H5	H6
C1		1.3539	1.2601	1.0834	1.9041	1.8985
O2	1.3539		2.3626	2.0035	0.9614	2.5080
N3	1.2601	2.3626		2.0377	2.4735	1.0189
H4	1.0834	2.0035	2.0377		2.8088	2.8902
H5	1.9041	0.9614	2.4735	2.8088		2.2115
H6	1.8985	2.5080	1.0189	2.8902	2.2115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.479	C1	N3	H6	112.394
O2	C1	N3	129.298	O2	C1	H4	110.081
N3	C1	H4	120.621