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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	-169.382701
Energy at 298.15K	-169.386673
HF Energy	-168.894489
Nuclear repulsion energy	70.679962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3607	66.63
2	A'	3557	3337	1.84
3	A'	3123	2931	52.26
4	A'	1836	1722	158.24
5	A'	1497	1405	18.45
6	A'	1386	1301	173.35
7	A'	1246	1169	62.13
8	A'	1105	1036	195.81
9	A'	625	587	1.12
10	A"	1069	1003	9.41
11	A"	859	806	61.55
12	A"	358	336	84.31

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.004	-0.535
N3	1.199	-0.017
H4	-0.334	1.422
H5	-1.854	-0.074
H6	1.823	0.789

	C1	O2	N3	H4	H5	H6
C1		1.3570	1.2628	1.0965	1.9082	1.8690
O2	1.3570		2.2634	2.0688	0.9674	3.1220
N3	1.2628	2.2634		2.1031	3.0540	1.0195
H4	1.0965	2.0688	2.1031		2.1324	2.2482
H5	1.9082	0.9674	3.0540	2.1324		3.7771
H6	1.8690	3.1220	1.0195	2.2482	3.7771

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP3=FULL/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	109.214	C1	N3	H6	109.495
O2	C1	N3	119.491	O2	C1	H4	114.545
N3	C1	H4	125.964

	hartrees
Energy at 0K	-169.393496
Energy at 298.15K	-169.397674
HF Energy	-168.906165
Nuclear repulsion energy	71.046097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3527	52.62
2	A'	3570	3349	2.73
3	A'	3204	3006	28.61
4	A'	1813	1701	234.32
5	A'	1468	1378	30.15
6	A'	1426	1338	4.37
7	A'	1242	1165	107.75
8	A'	1115	1046	186.14
9	A'	601	564	53.86
10	A"	1081	1015	0.22
11	A"	864	810	35.26
12	A"	631	592	213.56

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.113	-0.340
N3	1.158	-0.092
H4	-0.262	1.479
H5	-0.809	-1.266
H6	1.872	0.634

	C1	O2	N3	H4	H5	H6
C1		1.3481	1.2659	1.0911	1.8700	1.8845
O2	1.3481		2.2847	2.0089	0.9744	3.1406
N3	1.2659	2.2847		2.1173	2.2907	1.0187
H4	1.0911	2.0089	2.1173		2.7991	2.2953
H5	1.8700	0.9744	2.2907	2.7991		3.2864
H6	1.8845	3.1406	1.0187	2.2953	3.2864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.133	C1	N3	H6	110.695
O2	C1	N3	121.825	O2	C1	H4	110.445
N3	C1	H4	127.729

	hartrees
Energy at 0K	-169.387781
Energy at 298.15K	-169.391880
HF Energy	-168.900027
Nuclear repulsion energy	70.633705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3552	29.35
2	A'	3478	3263	6.08
3	A'	3265	3064	11.74
4	A'	1808	1697	230.47
5	A'	1456	1366	2.43
6	A'	1414	1326	21.25
7	A'	1169	1097	278.20
8	A'	1128	1058	44.58
9	A'	607	570	39.50
10	A"	1109	1041	75.50
11	A"	872	818	58.92
12	A"	504	473	99.31

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.102	-0.355
N3	1.225	0.126
H4	-0.299	1.487
H5	-0.826	-1.287
H6	1.363	-0.890

	C1	O2	N3	H4	H5	H6
C1		1.3596	1.2652	1.0866	1.9157	1.9055
O2	1.3596		2.3757	2.0090	0.9715	2.5217
N3	1.2652	2.3757		2.0431	2.4901	1.0250
H4	1.0866	2.0090	2.0431		2.8229	2.8998
H5	1.9157	0.9715	2.4901	2.8229		2.2242
H6	1.9055	2.5217	1.0250	2.8998	2.2242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.396	C1	N3	H6	112.195
O2	C1	N3	129.639	O2	C1	H4	109.924
N3	C1	H4	120.437