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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	-169.423092
Energy at 298.15K	-169.427054
HF Energy	-168.916277
Nuclear repulsion energy	70.422295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3685	69.57
2	A'	3527	3341	1.18
3	A'	3082	2920	58.09
4	A'	1797	1703	161.52
5	A'	1446	1370	23.61
6	A'	1367	1295	148.76
7	A'	1219	1155	52.62
8	A'	1089	1032	181.18
9	A'	616	584	0.57
10	A"	1050	994	5.59
11	A"	840	796	48.03
12	A"	354	335	69.92

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.010	-0.533
N3	1.206	-0.026
H4	-0.333	1.433
H5	-1.844	-0.048
H6	1.815	0.800

	C1	O2	N3	H4	H5	H6
C1		1.3595	1.2715	1.1079	1.8922	1.8641
O2	1.3595		2.2735	2.0795	0.9644	3.1242
N3	1.2715	2.2735		2.1212	3.0500	1.0264
H4	1.1079	2.0795	2.1212		2.1157	2.2403
H5	1.8922	0.9644	3.0500	2.1157		3.7563
H6	1.8641	3.1242	1.0264	2.2403	3.7563

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD/cc-pVDZ

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	107.808	C1	N3	H6	107.957
O2	C1	N3	119.522	O2	C1	H4	114.495
N3	C1	H4	125.984

	hartrees
Energy at 0K	-169.432884
Energy at 298.15K	-169.437049
HF Energy	-168.926957
Nuclear repulsion energy	70.778445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3591	48.41
2	A'	3534	3348	1.71
3	A'	3155	2989	33.09
4	A'	1775	1682	230.74
5	A'	1425	1350	26.08
6	A'	1403	1329	0.76
7	A'	1219	1155	89.44
8	A'	1098	1040	174.29
9	A'	587	557	49.22
10	A"	1061	1005	0.05
11	A"	844	800	26.99
12	A"	621	589	170.56

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.119	-0.337
N3	1.164	-0.100
H4	-0.260	1.490
H5	-0.803	-1.256
H6	1.866	0.649

	C1	O2	N3	H4	H5	H6
C1		1.3506	1.2746	1.1028	1.8573	1.8798
O2	1.3506		2.2959	2.0195	0.9720	3.1435
N3	1.2746	2.2959		2.1349	2.2818	1.0258
H4	1.1028	2.0195	2.1349		2.7997	2.2862
H5	1.8573	0.9720	2.2818	2.7997		3.2786
H6	1.8798	3.1435	1.0258	2.2862	3.2786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.028	C1	N3	H6	109.121
O2	C1	N3	121.964	O2	C1	H4	110.390
N3	C1	H4	127.646

	hartrees
Energy at 0K	-169.428391
Energy at 298.15K	-169.432490
HF Energy	-168.921507
Nuclear repulsion energy	70.425226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3617	30.38
2	A'	3441	3260	6.86
3	A'	3214	3045	13.37
4	A'	1770	1677	226.50
5	A'	1422	1347	4.22
6	A'	1393	1320	22.98
7	A'	1163	1102	210.85
8	A'	1118	1059	60.20
9	A'	589	558	37.56
10	A"	1091	1033	65.76
11	A"	856	811	42.52
12	A"	513	486	79.72

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.106	-0.350
N3	1.232	0.118
H4	-0.296	1.501
H5	-0.809	-1.272
H6	1.331	-0.910

	C1	O2	N3	H4	H5	H6
C1		1.3608	1.2741	1.0987	1.8960	1.8978
O2	1.3608		2.3848	2.0204	0.9693	2.5011
N3	1.2741	2.3848		2.0606	2.4695	1.0328
H4	1.0987	2.0204	2.0606		2.8202	2.9083
H5	1.8960	0.9693	2.4695	2.8202		2.1705
H6	1.8978	2.5011	1.0328	2.9083	2.1705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.732	C1	N3	H6	110.261
O2	C1	N3	129.635	O2	C1	H4	110.001
N3	C1	H4	120.364