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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	-168.272362
Energy at 298.15K	-168.276185
HF Energy	-167.938867
Nuclear repulsion energy	69.419407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3468	11.78
2	A'	3366	3273	1.57
3	A'	3028	2944	54.61
4	A'	1763	1714	74.91
5	A'	1463	1423	6.17
6	A'	1322	1286	112.98
7	A'	1196	1163	87.17
8	A'	1011	983	245.21
9	A'	615	598	1.24
10	A"	1081	1051	6.93
11	A"	843	820	61.11
12	A"	251	244	95.70

Atom	x (Å)	y (Å)
C1	0.000	0.396
O2	-1.014	-0.568
N3	1.211	0.009
H4	-0.359	1.434
H5	-1.895	-0.120
H6	1.886	0.789

	C1	O2	N3	H4	H5	H6
C1		1.3995	1.2720	1.0982	1.9637	1.9264
O2	1.3995		2.2991	2.1069	0.9878	3.2019
N3	1.2720	2.2991		2.1209	3.1087	1.0314
H4	1.0982	2.1069	2.1209		2.1850	2.3358
H5	1.9637	0.9878	3.1087	2.1850		3.8882
H6	1.9264	3.2019	1.0314	2.3358	3.8882

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/3-21G

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	109.468	C1	N3	H6	113.098
O2	C1	N3	118.695	O2	C1	H4	114.486
N3	C1	H4	126.819

	hartrees
Energy at 0K	-168.285211
Energy at 298.15K	-168.289350
HF Energy	-167.953628
Nuclear repulsion energy	69.788677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3429	10.18
2	A'	3390	3296	0.87
3	A'	3129	3043	30.92
4	A'	1724	1677	117.35
5	A'	1434	1394	14.82
6	A'	1424	1385	42.85
7	A'	1189	1156	66.36
8	A'	1020	992	218.08
9	A'	580	564	52.82
10	A"	1088	1058	0.00
11	A"	849	825	57.00
12	A"	606	589	221.54

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.129	-0.376
N3	1.174	-0.058
H4	-0.307	1.483
H5	-0.812	-1.318
H6	1.930	0.640

	C1	O2	N3	H4	H5	H6
C1		1.3901	1.2736	1.0911	1.9324	1.9407
O2	1.3901		2.3244	2.0323	0.9938	3.2230
N3	1.2736	2.3244		2.1371	2.3517	1.0294
H4	1.0911	2.0323	2.1371		2.8459	2.3899
H5	1.9324	0.9938	2.3517	2.8459		3.3694
H6	1.9407	3.2230	1.0294	2.3899	3.3694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.135	C1	N3	H6	114.437
O2	C1	N3	121.466	O2	C1	H4	109.392
N3	C1	H4	129.142

	hartrees
Energy at 0K	-168.281323
Energy at 298.15K	-168.285355
HF Energy	-167.948321
Nuclear repulsion energy	69.255917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3418	2.37
2	A'	3297	3206	12.92
3	A'	3207	3119	11.19
4	A'	1706	1658	100.61
5	A'	1453	1412	2.39
6	A'	1376	1338	17.74
7	A'	1159	1127	227.77
8	A'	1018	990	125.87
9	A'	580	564	38.31
10	A"	1113	1082	89.58
11	A"	860	836	39.88
12	A"	454	441	130.00

Atom	x (Å)	y (Å)
C1	0.000	0.451
O2	-1.122	-0.393
N3	1.242	0.164
H4	-0.335	1.483
H5	-0.840	-1.345
H6	1.459	-0.850

	C1	O2	N3	H4	H5	H6
C1		1.4036	1.2743	1.0853	1.9822	1.9545
O2	1.4036		2.4284	2.0340	0.9927	2.6210
N3	1.2743	2.4284		2.0556	2.5713	1.0372
H4	1.0853	2.0340	2.0556		2.8724	2.9430
H5	1.9822	0.9927	2.5713	2.8724		2.3518
H6	1.9545	2.6210	1.0372	2.9430	2.3518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.451	C1	N3	H6	115.072
O2	C1	N3	130.080	O2	C1	H4	108.944
N3	C1	H4	120.977