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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	-169.654894
Energy at 298.15K	-169.658913
HF Energy	-168.977161
Nuclear repulsion energy	71.185486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3724	85.06
2	A'	3585	3409	11.22
3	A'	3114	2961	35.59
4	A'	1794	1706	205.11
5	A'	1443	1372	18.44
6	A'	1360	1294	165.42
7	A'	1220	1161	38.20
8	A'	1084	1031	204.56
9	A'	624	593	1.25
10	A"	1064	1012	1.75
11	A"	851	809	61.99
12	A"	396	377	68.12

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-0.999	-0.530
N3	1.192	-0.017
H4	-0.327	1.409
H5	-1.840	-0.075
H6	1.813	0.781

	C1	O2	N3	H4	H5	H6
C1		1.3472	1.2548	1.0862	1.8939	1.8584
O2	1.3472		2.2509	2.0525	0.9563	3.1028
N3	1.2548	2.2509		2.0842	3.0331	1.0107
H4	1.0862	2.0525	2.0842		2.1193	2.2308
H5	1.8939	0.9563	3.0331	2.1193		3.7521
H6	1.8584	3.1028	1.0107	2.2308	3.7521

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD=FULL/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	109.439	C1	N3	H6	109.753
O2	C1	N3	119.736	O2	C1	H4	114.597
N3	C1	H4	125.667

	hartrees
Energy at 0K	-169.663185
Energy at 298.15K	-169.667357
HF Energy	-168.986212
Nuclear repulsion energy	71.499082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3638	61.62
2	A'	3585	3409	11.05
3	A'	3180	3024	18.56
4	A'	1766	1680	278.72
5	A'	1424	1354	21.65
6	A'	1400	1331	1.09
7	A'	1216	1156	99.91
8	A'	1093	1040	183.27
9	A'	596	567	49.42
10	A"	1078	1025	0.54
11	A"	852	810	34.19
12	A"	613	583	164.80

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.108	-0.338
N3	1.153	-0.090
H4	-0.252	1.467
H5	-0.820	-1.257
H6	1.860	0.633

	C1	O2	N3	H4	H5	H6
C1		1.3391	1.2586	1.0816	1.8616	1.8724
O2	1.3391		2.2743	1.9971	0.9628	3.1220
N3	1.2586	2.2743		2.0967	2.2922	1.0106
H4	1.0816	1.9971	2.0967		2.7819	2.2702
H5	1.8616	0.9628	2.2922	2.7819		3.2787
H6	1.8724	3.1220	1.0106	2.2702	3.2787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.807	C1	N3	H6	110.730
O2	C1	N3	122.171	O2	C1	H4	110.734
N3	C1	H4	127.096

	hartrees
Energy at 0K	-169.657617
Energy at 298.15K
HF Energy	-168.979958
Nuclear repulsion energy	71.137351

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.094	-0.351
N3	1.216	0.121
H4	-0.295	1.478
H5	-0.823	-1.272
H6	1.355	-0.886

	C1	O2	N3	H4	H5	H6
C1		1.3504	1.2578	1.0785	1.8998	1.8958
O2	1.3504		2.3583	1.9959	0.9600	2.5063
N3	1.2578	2.3583		2.0311	2.4696	1.0163
H4	1.0785	1.9959	2.0311		2.8000	2.8824
H5	1.8998	0.9600	2.4696	2.8000		2.2113
H6	1.8958	2.5063	1.0163	2.8824	2.2113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.474	C1	N3	H6	112.526
O2	C1	N3	129.396	O2	C1	H4	110.019
N3	C1	H4	120.585