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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	-169.585584
Energy at 298.15K	-169.589588
HF Energy	-168.972680
Nuclear repulsion energy	71.047164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3931	3671	84.80
2	A'	3578	3341	8.16
3	A'	3103	2897	42.91
4	A'	1808	1688	176.43
5	A'	1456	1360	16.74
6	A'	1367	1276	160.22
7	A'	1223	1142	43.75
8	A'	1091	1019	197.20
9	A'	625	583	0.97
10	A"	1070	999	3.89
11	A"	852	795	55.74
12	A"	378	353	69.85

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.001	-0.535
N3	1.196	-0.013
H4	-0.332	1.412
H5	-1.839	-0.074
H6	1.804	0.796

	C1	O2	N3	H4	H5	H6
C1		1.3506	1.2567	1.0909	1.8922	1.8533
O2	1.3506		2.2575	2.0580	0.9566	3.1046
N3	1.2567	2.2575		2.0894	3.0353	1.0127
H4	1.0909	2.0580	2.0894		2.1159	2.2232
H5	1.8922	0.9566	3.0353	2.1159		3.7455
H6	1.8533	3.1046	1.0127	2.2232	3.7455

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/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	108.995	C1	N3	H6	109.032
O2	C1	N3	119.914	O2	C1	H4	114.480
N3	C1	H4	125.606

	hartrees
Energy at 0K	-169.594284
Energy at 298.15K	-169.598459
HF Energy	-168.982247
Nuclear repulsion energy	71.381979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3588	61.65
2	A'	3582	3345	8.72
3	A'	3170	2960	23.21
4	A'	1783	1664	248.45
5	A'	1435	1340	24.47
6	A'	1404	1311	0.84
7	A'	1219	1138	95.56
8	A'	1099	1026	186.42
9	A'	598	559	50.17
10	A"	1084	1013	0.04
11	A"	857	800	33.06
12	A"	610	570	169.00

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.109	-0.342
N3	1.155	-0.088
H4	-0.255	1.471
H5	-0.812	-1.258
H6	1.854	0.644

	C1	O2	N3	H4	H5	H6
C1		1.3429	1.2598	1.0862	1.8599	1.8682
O2	1.3429		2.2782	2.0041	0.9630	3.1229
N3	1.2598	2.2782		2.1022	2.2884	1.0123
H4	1.0862	2.0041	2.1022		2.7853	2.2656
H5	1.8599	0.9630	2.2884	2.7853		3.2749
H6	1.8682	3.1229	1.0123	2.2656	3.2749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.350	C1	N3	H6	110.137
O2	C1	N3	122.125	O2	C1	H4	110.743
N3	C1	H4	127.133

	hartrees
Energy at 0K	-169.588943
Energy at 298.15K	-169.593050
HF Energy	-168.976275
Nuclear repulsion energy	71.044331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3615	43.29
2	A'	3497	3265	6.36
3	A'	3216	3003	9.53
4	A'	1780	1662	244.45
5	A'	1436	1340	4.27
6	A'	1392	1300	27.73
7	A'	1157	1081	249.73
8	A'	1115	1042	48.92
9	A'	606	566	35.16
10	A"	1106	1033	63.86
11	A"	875	817	50.08
12	A"	496	463	75.50

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.095	-0.353
N3	1.218	0.122
H4	-0.296	1.484
H5	-0.814	-1.272
H6	1.344	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3531	1.2594	1.0829	1.8971	1.8914
O2	1.3531		2.3612	2.0029	0.9605	2.4971
N3	1.2594	2.3612		2.0363	2.4640	1.0185
H4	1.0829	2.0029	2.0363		2.8035	2.8841
H5	1.8971	0.9605	2.4640	2.8035		2.1918
H6	1.8914	2.4971	1.0185	2.8841	2.1918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.986	C1	N3	H6	111.831
O2	C1	N3	129.289	O2	C1	H4	110.127
N3	C1	H4	120.584