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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	-208.484237
Energy at 298.15K	-208.490241
HF Energy	-207.880385
Nuclear repulsion energy	116.807349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3554	82.14
2	A'	3220	3037	8.30
3	A'	3182	3000	9.01
4	A'	3107	2930	13.03
5	A'	1721	1622	0.87
6	A'	1548	1460	7.42
7	A'	1485	1401	1.97
8	A'	1445	1362	31.58
9	A'	1312	1237	57.74
10	A'	1186	1119	4.97
11	A'	1030	971	97.35
12	A'	930	877	18.02
13	A'	569	537	16.56
14	A'	327	308	1.95
15	A"	3183	3002	12.20
16	A"	1541	1453	9.05
17	A"	1112	1048	0.43
18	A"	918	866	12.10
19	A"	396	373	151.83
20	A"	285	269	4.09
21	A"	198	187	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.302	1.304	0.000
C2	0.000	0.570	0.000
N3	0.009	-0.712	0.000
O4	1.316	-1.213	0.000
H5	1.173	-2.174	0.000
H6	-2.130	0.593	0.000
H7	-1.381	1.946	0.883
H8	-1.381	1.946	-0.883
H9	0.936	1.137	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4941	2.4044	3.6316	4.2679	1.0916	1.0946	1.0946	2.2444
C2	1.4941		1.2819	2.2165	2.9839	2.1299	2.1400	2.1400	1.0944
N3	2.4044	1.2819		1.3996	1.8683	2.5054	3.1266	3.1266	2.0678
O4	3.6316	2.2165	1.3996		0.9707	3.8903	4.2468	4.2468	2.3805
H5	4.2679	2.9839	1.8683	0.9707		4.3079	4.9266	4.9266	3.3185
H6	1.0916	2.1299	2.5054	3.8903	4.3079		1.7807	1.7807	3.1141
H7	1.0946	2.1400	3.1266	4.2468	4.9266	1.7807		1.7662	2.6089
H8	1.0946	2.1400	3.1266	4.2468	4.9266	1.7807	1.7662		2.6089
H9	2.2444	1.0944	2.0678	2.3805	3.3185	3.1141	2.6089	2.6089

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/6-31G*

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.824	C1	C2	H9	119.429
C2	C1	H6	109.938	C2	C1	H7	110.567
C2	C1	H8	110.567	C2	N3	O4	111.427
N3	C2	H9	120.748	N3	O4	H5	102.528
H6	C1	H7	109.079	H6	C1	H8	109.079
H7	C1	H8	107.557

	hartrees
Energy at 0K	-208.483560
Energy at 298.15K
HF Energy	-207.879078
Nuclear repulsion energy	119.351301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3554	84.11
2	A'	3251	3066	3.61
3	A'	3229	3045	8.77
4	A'	3113	2936	9.46
5	A'	1730	1632	1.71
6	A'	1543	1455	12.17
7	A'	1461	1378	16.68
8	A'	1412	1332	25.22
9	A'	1365	1287	54.50
10	A'	1181	1114	9.93
11	A'	958	903	70.36
12	A'	931	878	40.21
13	A'	678	639	13.82
14	A'	319	301	1.86
15	A"	3184	3003	10.06
16	A"	1551	1463	10.92
17	A"	1101	1038	0.31
18	A"	873	823	13.90
19	A"	494	466	39.54
20	A"	381	359	102.85
21	A"	84i	79i	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.487	0.000
C2	0.000	0.868	0.000
N3	1.028	0.090	0.000
O4	0.643	-1.273	0.000
H5	1.511	-1.713	0.000
H6	-1.564	-0.595	0.000
H7	-1.943	0.903	0.882
H8	-1.943	0.903	-0.882
H9	0.272	1.922	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4951	2.5050	2.7318	3.6857	1.0886	1.0945	1.0945	2.2381
C2	1.4951		1.2890	2.2360	2.9913	2.1418	2.1343	2.1343	1.0882
N3	2.5050	1.2890		1.4166	1.8671	2.6807	3.2039	3.2039	1.9815
O4	2.7318	2.2360	1.4166		0.9731	2.3091	3.4933	3.4933	3.2167
H5	3.6857	2.9913	1.8671	0.9731		3.2721	4.4221	4.4221	3.8406
H6	1.0886	2.1418	2.6807	2.3091	3.2721		1.7790	1.7790	3.1154
H7	1.0945	2.1343	3.2039	3.4933	4.4221	1.7790		1.7636	2.5930
H8	1.0945	2.1343	3.2039	3.4933	4.4221	1.7790	1.7636		2.5930
H9	2.2381	1.0882	1.9815	3.2167	3.8406	3.1154	2.5930	2.5930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.102	C1	C2	H9	119.242
C2	C1	H6	111.008	C2	C1	H7	110.050
C2	C1	H8	110.050	C2	N3	O4	111.381
N3	C2	H9	112.655	N3	O4	H5	101.136
H6	C1	H7	109.155	H6	C1	H8	109.155
H7	C1	H8	107.343

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)