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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	-169.376046
Energy at 298.15K	-169.380004
HF Energy	-168.893997
Nuclear repulsion energy	70.536473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3610	62.23
2	A'	3524	3336	1.54
3	A'	3101	2935	52.08
4	A'	1825	1727	148.94
5	A'	1487	1408	17.91
6	A'	1380	1306	168.37
7	A'	1242	1175	61.56
8	A'	1098	1039	193.23
9	A'	621	588	1.07
10	A"	1063	1006	9.60
11	A"	855	809	60.03
12	A"	350	331	83.79

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.005	-0.537
N3	1.202	-0.017
H4	-0.336	1.425
H5	-1.857	-0.074
H6	1.825	0.793

	C1	O2	N3	H4	H5	H6
C1		1.3604	1.2650	1.0985	1.9113	1.8713
O2	1.3604		2.2676	2.0735	0.9693	3.1274
N3	1.2650	2.2676		2.1074	3.0589	1.0219
H4	1.0985	2.0735	2.1074		2.1357	2.2509
H5	1.9113	0.9693	3.0589	2.1357		3.7824
H6	1.8713	3.1274	1.0219	2.2509	3.7824

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/6-31G*

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	109.097	C1	N3	H6	109.358
O2	C1	N3	119.429	O2	C1	H4	114.560
N3	C1	H4	126.011

	hartrees
Energy at 0K	-169.386777
Energy at 298.15K	-169.390946
HF Energy	-168.905706
Nuclear repulsion energy	70.900872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3532	49.28
2	A'	3537	3348	2.15
3	A'	3180	3010	29.18
4	A'	1802	1706	223.91
5	A'	1459	1381	29.03
6	A'	1420	1344	4.04
7	A'	1236	1170	102.40
8	A'	1108	1049	187.67
9	A'	598	566	52.56
10	A"	1075	1018	0.26
11	A"	860	814	35.39
12	A"	625	591	210.35

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.115	-0.342
N3	1.160	-0.091
H4	-0.265	1.481
H5	-0.809	-1.269
H6	1.874	0.640

	C1	O2	N3	H4	H5	H6
C1		1.3513	1.2680	1.0931	1.8737	1.8866
O2	1.3513		2.2897	2.0123	0.9763	3.1465
N3	1.2680	2.2897		2.1216	2.2956	1.0211
H4	1.0931	2.0123	2.1216		2.8040	2.2979
H5	1.8737	0.9763	2.2956	2.8040		3.2932
H6	1.8866	3.1465	1.0211	2.2979	3.2932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.100	C1	N3	H6	110.549
O2	C1	N3	121.858	O2	C1	H4	110.366
N3	C1	H4	127.776

	hartrees
Energy at 0K	-169.381169
Energy at 298.15K	-169.385257
HF Energy	-168.899538
Nuclear repulsion energy	70.479797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3556	27.28
2	A'	3449	3264	6.41
3	A'	3241	3068	12.63
4	A'	1797	1701	218.75
5	A'	1448	1370	2.55
6	A'	1408	1333	21.22
7	A'	1164	1102	266.40
8	A'	1119	1060	52.84
9	A'	604	571	38.49
10	A"	1103	1044	75.42
11	A"	867	820	56.56
12	A"	498	471	98.98

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.104	-0.357
N3	1.228	0.128
H4	-0.301	1.488
H5	-0.827	-1.290
H6	1.367	-0.890

	C1	O2	N3	H4	H5	H6
C1		1.3630	1.2675	1.0887	1.9195	1.9086
O2	1.3630		2.3818	2.0126	0.9735	2.5276
N3	1.2675	2.3818		2.0467	2.4963	1.0273
H4	1.0887	2.0126	2.0467		2.8278	2.9050
H5	1.9195	0.9735	2.4963	2.8278		2.2295
H6	1.9086	2.5276	1.0273	2.9050	2.2295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.340	C1	N3	H6	112.132
O2	C1	N3	129.734	O2	C1	H4	109.846
N3	C1	H4	120.420