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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	-169.487204
Energy at 298.15K	-169.491156
HF Energy	-168.932418
Nuclear repulsion energy	69.911743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3758	3671
2	A'	3485	3404
3	A'	3063	2992
4	A'	1757	1716
5	A'	1452	1418
6	A'	1357	1326
7	A'	1219	1191
8	A'	1075	1050
9	A'	608	594
10	A"	1026	1002
11	A"	838	818
12	A"	369	361

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-1.017	-0.536
N3	1.214	-0.028
H4	-0.335	1.440
H5	-1.862	-0.064
H6	1.836	0.789

	C1	O2	N3	H4	H5	H6
C1		1.3731	1.2823	1.1059	1.9157	1.8799
O2	1.3731		2.2878	2.0910	0.9680	3.1460
N3	1.2823	2.2878		2.1337	3.0758	1.0270
H4	1.1059	2.0910	2.1337		2.1438	2.2666
H5	1.9157	0.9680	3.0758	2.1438		3.7954
H6	1.8799	3.1460	1.0270	2.2666	3.7954

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4/aug-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	108.593	C1	N3	H6	108.483
O2	C1	N3	118.951	O2	C1	H4	114.593
N3	C1	H4	126.456

	hartrees
Energy at 0K	-169.495459
Energy at 298.15K	-169.499575
HF Energy	-168.941747
Nuclear repulsion energy	70.242915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3659	3575
2	A'	3496	3415
3	A'	3150	3078
4	A'	1730	1690
5	A'	1422	1389
6	A'	1400	1368
7	A'	1212	1184
8	A'	1085	1060
9	A'	584	570
10	A"	1039	1015
11	A"	840	821
12	A"	638	624

Atom	x (Å)	y (Å)
C1	0.000	0.426
O2	-1.127	-0.342
N3	1.174	-0.099
H4	-0.261	1.495
H5	-0.821	-1.268
H6	1.881	0.645

	C1	O2	N3	H4	H5	H6
C1		1.3638	1.2858	1.1009	1.8819	1.8941
O2	1.3638		2.3140	2.0314	0.9749	3.1663
N3	1.2858	2.3140		2.1446	2.3122	1.0262
H4	1.1009	2.0314	2.1446		2.8192	2.3049
H5	1.8819	0.9749	2.3122	2.8192		3.3106
H6	1.8941	3.1663	1.0262	2.3049	3.3106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.961	C1	N3	H6	109.509
O2	C1	N3	121.666	O2	C1	H4	110.563
N3	C1	H4	127.771

	hartrees
Energy at 0K	-169.490284
Energy at 298.15K	-169.494330
HF Energy	-168.935280
Nuclear repulsion energy	69.783996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3688	3603
2	A'	3402	3324
3	A'	3217	3143
4	A'	1720	1681
5	A'	1429	1396
6	A'	1382	1350
7	A'	1142	1116
8	A'	1088	1063
9	A'	585	571
10	A"	1077	1052
11	A"	838	818
12	A"	520	508

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.118	-0.360
N3	1.244	0.126
H4	-0.306	1.500
H5	-0.830	-1.288
H6	1.371	-0.898

	C1	O2	N3	H4	H5	H6
C1		1.3783	1.2844	1.0971	1.9230	1.9205
O2	1.3783		2.4110	2.0295	0.9723	2.5466
N3	1.2844	2.4110		2.0710	2.5098	1.0320
H4	1.0971	2.0295	2.0710		2.8373	2.9264
H5	1.9230	0.9723	2.5098	2.8373		2.2351
H6	1.9205	2.5466	1.0320	2.9264	2.2351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.560	C1	N3	H6	111.543
O2	C1	N3	129.748	O2	C1	H4	109.626
N3	C1	H4	120.627