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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	-169.663775
Energy at 298.15K	-169.667785
HF Energy	-168.971812
Nuclear repulsion energy	70.821570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3869	3725
2	A'	3540	3409
3	A'	3086	2971
4	A'	1746	1681
5	A'	1424	1372
6	A'	1341	1292
7	A'	1199	1155
8	A'	1063	1024
9	A'	613	590
10	A"	1046	1007
11	A"	838	807
12	A"	408	392

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.005	-0.532
N3	1.200	-0.020
H4	-0.334	1.412
H5	-1.840	-0.057
H6	1.813	0.788

	C1	O2	N3	H4	H5	H6
C1		1.3548	1.2638	1.0880	1.8899	1.8594
O2	1.3548		2.2641	2.0566	0.9602	3.1123
N3	1.2638	2.2641		2.0981	3.0400	1.0144
H4	1.0880	2.0566	2.0981		2.1035	2.2353
H5	1.8899	0.9602	3.0400	2.1035		3.7492
H6	1.8594	3.1123	1.0144	2.2353	3.7492

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4=FULL/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	108.235	C1	N3	H6	108.912
O2	C1	N3	119.640	O2	C1	H4	114.245
N3	C1	H4	126.115

	hartrees
Energy at 0K	-169.672655
Energy at 298.15K	-169.676816
HF Energy	-168.981362
Nuclear repulsion energy	71.176874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3767	3627
2	A'	3546	3415
3	A'	3155	3038
4	A'	1717	1654
5	A'	1402	1350
6	A'	1384	1333
7	A'	1192	1148
8	A'	1073	1033
9	A'	584	563
10	A"	1061	1022
11	A"	840	809
12	A"	629	606

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.114	-0.337
N3	1.158	-0.096
H4	-0.255	1.472
H5	-0.804	-1.253
H6	1.862	0.633

	C1	O2	N3	H4	H5	H6
C1		1.3459	1.2674	1.0833	1.8557	1.8746
O2	1.3459		2.2846	2.0018	0.9676	3.1301
N3	1.2674	2.2846		2.1108	2.2782	1.0138
H4	1.0833	2.0018	2.1108		2.7799	2.2775
H5	1.8557	0.9676	2.2782	2.7799		3.2665
H6	1.8746	3.1301	1.0138	2.2775	3.2665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.496	C1	N3	H6	110.023
O2	C1	N3	121.872	O2	C1	H4	110.526
N3	C1	H4	127.602

	hartrees
Energy at 0K	-169.667633
Energy at 298.15K	-169.671725
HF Energy	-168.975273
Nuclear repulsion energy	70.759620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3795	3655
2	A'	3455	3326
3	A'	3203	3084
4	A'	1711	1647
5	A'	1415	1362
6	A'	1360	1310
7	A'	1127	1085
8	A'	1082	1042
9	A'	587	565
10	A"	1087	1047
11	A"	853	821
12	A"	516	497

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.102	-0.352
N3	1.226	0.121
H4	-0.296	1.480
H5	-0.811	-1.272
H6	1.348	-0.892

	C1	O2	N3	H4	H5	H6
C1		1.3583	1.2667	1.0801	1.8958	1.8958
O2	1.3583		2.3756	2.0018	0.9650	2.5088
N3	1.2667	2.3756		2.0402	2.4677	1.0204
H4	1.0801	2.0018	2.0402		2.8000	2.8859
H5	1.8958	0.9650	2.4677	2.8000		2.1921
H6	1.8958	2.5088	1.0204	2.8859	2.1921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.182	C1	N3	H6	111.518
O2	C1	N3	129.608	O2	C1	H4	109.830
N3	C1	H4	120.562