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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	-169.380549
Energy at 298.15K	-169.384506
HF Energy	-168.893691
Nuclear repulsion energy	70.465744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3581	58.10
2	A'	3513	3318	0.99
3	A'	3096	2923	54.19
4	A'	1808	1708	151.63
5	A'	1480	1398	18.73
6	A'	1376	1299	164.12
7	A'	1237	1168	65.50
8	A'	1092	1031	194.06
9	A'	619	584	1.12
10	A"	1055	996	9.32
11	A"	850	803	60.43
12	A"	354	335	81.82

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.007	-0.537
N3	1.203	-0.019
H4	-0.336	1.426
H5	-1.857	-0.070
H6	1.828	0.790

	C1	O2	N3	H4	H5	H6
C1		1.3616	1.2672	1.0985	1.9111	1.8734
O2	1.3616		2.2691	2.0743	0.9704	3.1297
N3	1.2672	2.2691		2.1109	3.0605	1.0224
H4	1.0985	2.0743	2.1109		2.1338	2.2556
H5	1.9111	0.9704	3.0605	2.1338		3.7844
H6	1.8734	3.1297	1.0224	2.2556	3.7844

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD/6-31G*

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	108.916	C1	N3	H6	109.348
O2	C1	N3	119.304	O2	C1	H4	114.528
N3	C1	H4	126.168

	hartrees
Energy at 0K	-169.391459
Energy at 298.15K	-169.395623
HF Energy	-168.905373
Nuclear repulsion energy	70.826151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3498	46.22
2	A'	3524	3328	1.42
3	A'	3176	2999	30.22
4	A'	1782	1683	225.84
5	A'	1451	1371	31.85
6	A'	1417	1338	3.00
7	A'	1232	1164	98.01
8	A'	1104	1042	185.14
9	A'	595	562	52.25
10	A"	1066	1007	0.16
11	A"	854	806	33.82
12	A"	629	594	209.17

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.117	-0.340
N3	1.161	-0.094
H4	-0.264	1.483
H5	-0.808	-1.268
H6	1.877	0.635

	C1	O2	N3	H4	H5	H6
C1		1.3522	1.2707	1.0931	1.8732	1.8893
O2	1.3522		2.2918	2.0129	0.9777	3.1491
N3	1.2707	2.2918		2.1250	2.2932	1.0217
H4	1.0931	2.0129	2.1250		2.8041	2.3022
H5	1.8732	0.9777	2.2932	2.8041		3.2916
H6	1.8893	3.1491	1.0217	2.3022	3.2916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.898	C1	N3	H6	110.534
O2	C1	N3	121.761	O2	C1	H4	110.359
N3	C1	H4	127.881

	hartrees
Energy at 0K	-169.385961
Energy at 298.15K	-169.390045
HF Energy	-168.899181
Nuclear repulsion energy	70.385063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3524	25.41
2	A'	3434	3243	7.05
3	A'	3238	3058	12.67
4	A'	1776	1677	222.33
5	A'	1444	1364	2.00
6	A'	1403	1325	23.22
7	A'	1160	1096	256.56
8	A'	1114	1052	59.74
9	A'	600	566	38.26
10	A"	1096	1035	73.77
11	A"	859	812	56.93
12	A"	503	475	97.36

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.107	-0.356
N3	1.230	0.127
H4	-0.300	1.489
H5	-0.827	-1.290
H6	1.368	-0.892

	C1	O2	N3	H4	H5	H6
C1		1.3644	1.2701	1.0886	1.9195	1.9109
O2	1.3644		2.3861	2.0133	0.9748	2.5317
N3	1.2701	2.3861		2.0488	2.4979	1.0280
H4	1.0886	2.0133	2.0488		2.8281	2.9069
H5	1.9195	0.9748	2.4979	2.8281		2.2307
H6	1.9109	2.5317	1.0280	2.9069	2.2307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.152	C1	N3	H6	112.076
O2	C1	N3	129.804	O2	C1	H4	109.803
N3	C1	H4	120.394