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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-208.537454
Energy at 298.15K	-208.543395
HF Energy	-207.879243
Nuclear repulsion energy	116.358416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3738	3569
2	A	3166	3023
3	A	3133	2992
4	A	3060	2921
5	A	1702	1625
6	A	1529	1460
7	A	1472	1406
8	A	1434	1369
9	A	1300	1242
10	A	1172	1119
11	A	1011	966
12	A	910	869
13	A	561	536
14	A	321	307
15	A	3128	2986
16	A	1523	1454
17	A	1096	1047
18	A	901	860
19	A	392	375
20	A	278	266
21	A	184	176

Atom	x (Å)	y (Å)	z (Å)
C1	-1.301	1.312	0.000
C2	0.000	0.569	0.000
N3	-0.009	-0.721	0.000
O4	1.329	-1.212	0.000
H5	1.184	-2.176	0.000
H6	-2.136	0.603	0.000
H7	-1.380	1.957	0.886
H8	-1.380	1.957	-0.886
H9	0.949	1.117	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4981	2.4087	3.6451	4.2820	1.0955	1.0985	1.0985	2.2585
C2	1.4981		1.2899	2.2222	2.9888	2.1364	2.1481	2.1481	1.0959
N3	2.4087	1.2899		1.4252	1.8810	2.5056	3.1359	3.1359	2.0725
O4	3.6451	2.2222	1.4252		0.9742	3.9118	4.2619	4.2619	2.3597
H5	4.2820	2.9888	1.8810	0.9742		4.3292	4.9428	4.9428	3.3006
H6	1.0955	2.1364	2.5056	3.9118	4.3292		1.7858	1.7858	3.1277
H7	1.0985	2.1481	3.1359	4.2619	4.9428	1.7858		1.7718	2.6295
H8	1.0985	2.1481	3.1359	4.2619	4.9428	1.7858	1.7718		2.6295
H9	2.2585	1.0959	2.0725	2.3597	3.3006	3.1277	2.6295	2.6295

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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	C2	N3	119.339	C1	C2	H9	120.270
C2	C1	H6	109.944	C2	C1	H7	110.701
C2	C1	H8	110.701	C2	N3	O4	109.763
N3	C2	H9	120.391	N3	O4	H5	101.587
H6	C1	H7	108.966	H6	C1	H8	108.966
H7	C1	H8	107.499

	hartrees
Energy at 0K	-208.536911
Energy at 298.15K
HF Energy	-207.877907
Nuclear repulsion energy	118.873057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3739	3570
2	A'	3197	3053
3	A'	3176	3032
4	A'	3065	2927
5	A'	1714	1636
6	A'	1526	1457
7	A'	1447	1382
8	A'	1402	1339
9	A'	1354	1293
10	A'	1168	1115
11	A'	943	900
12	A'	904	863
13	A'	669	639
14	A'	317	302
15	A"	3129	2987
16	A"	1534	1465
17	A"	1087	1038
18	A"	858	819
19	A"	486	464
20	A"	378	361
21	A"	82i	78i

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.488	0.000
C2	0.000	0.871	0.000
N3	1.033	0.093	0.000
O4	0.646	-1.279	0.000
H5	1.516	-1.718	0.000
H6	-1.571	-0.598	0.000
H7	-1.950	0.906	0.885
H8	-1.950	0.906	-0.885
H9	0.266	1.930	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5011	2.5157	2.7422	3.6970	1.0926	1.0985	1.0985	2.2428
C2	1.5011		1.2927	2.2441	2.9992	2.1509	2.1417	2.1417	1.0923
N3	2.5157	1.2927		1.4256	1.8742	2.6947	3.2156	3.2156	1.9902
O4	2.7422	2.2441	1.4256		0.9742	2.3194	3.5060	3.5060	3.2309
H5	3.6970	2.9992	1.8742	0.9742		3.2838	4.4354	4.4354	3.8555
H6	1.0926	2.1509	2.6947	2.3194	3.2838		1.7855	1.7855	3.1253
H7	1.0985	2.1417	3.2156	3.5060	4.4354	1.7855		1.7710	2.5969
H8	1.0985	2.1417	3.2156	3.5060	4.4354	1.7855	1.7710		2.5969
H9	2.2428	1.0923	1.9902	3.2309	3.8555	3.1253	2.5969	2.5969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.276	C1	C2	H9	118.876
C2	C1	H6	111.069	C2	C1	H7	109.974
C2	C1	H8	109.974	C2	N3	O4	111.198
N3	C2	H9	112.848	N3	O4	H5	101.024
H6	C1	H7	109.156	H6	C1	H8	109.156
H7	C1	H8	107.431

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)