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

	hartrees
Energy at 0K	-207.171893
Energy at 298.15K	-207.177736
HF Energy	-206.719232
Nuclear repulsion energy	114.123327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3332	10.04
2	A	3127	3005	14.28
3	A	3111	2990	2.02
4	A	3031	2913	12.76
5	A	1642	1578	5.07
6	A	1558	1497	6.96
7	A	1472	1415	7.63
8	A	1413	1358	16.63
9	A	1277	1227	54.22
10	A	1154	1109	7.52
11	A	971	934	39.97
12	A	881	847	10.71
13	A	533	512	15.09
14	A	309	297	1.51
15	A	3086	2966	14.85
16	A	1564	1503	9.27
17	A	1126	1082	0.17
18	A	919	884	20.92
19	A	335	322	150.98
20	A	269	258	11.38
21	A	188	181	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.282	1.378	0.000
C2	0.000	0.563	0.000
N3	-0.061	-0.731	0.000
O4	1.349	-1.263	0.000
H5	1.171	-2.243	0.000
H6	-2.144	0.699	0.000
H7	-1.329	2.020	0.891
H8	-1.329	2.020	-0.891
H9	0.961	1.082	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5192	2.4367	3.7280	4.3730	1.0974	1.0997	1.0997	2.2622
C2	1.5192		1.2956	2.2705	3.0402	2.1487	2.1639	2.1639	1.0919
N3	2.4367	1.2956		1.5074	1.9500	2.5266	3.1574	3.1574	2.0814
O4	3.7280	2.2705	1.5074		0.9957	4.0066	4.3294	4.3294	2.3775
H5	4.3730	3.0402	1.9500	0.9957		4.4317	5.0211	5.0211	3.3317
H6	1.0974	2.1487	2.5266	4.0066	4.4317		1.7905	1.7905	3.1286
H7	1.0997	2.1639	3.1574	4.3294	5.0211	1.7905		1.7827	2.6294
H8	1.0997	2.1639	3.1574	4.3294	5.0211	1.7905	1.7827		2.6294
H9	2.2622	1.0919	2.0814	2.3775	3.3317	3.1286	2.6294	2.6294

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/3-21G*

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	119.717	C1	C2	H9	119.179
C2	C1	H6	109.350	C2	C1	H7	110.409
C2	C1	H8	110.409	C2	N3	O4	107.966
N3	C2	H9	121.104	N3	O4	H5	100.343
H6	C1	H7	109.172	H6	C1	H8	109.172
H7	C1	H8	108.300

	hartrees
Energy at 0K	-207.172674
Energy at 298.15K
HF Energy	-206.719723
Nuclear repulsion energy	116.942703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3342	10.69
2	A'	3167	3044	3.81
3	A'	3134	3012	13.06
4	A'	3036	2918	11.78
5	A'	1651	1587	4.23
6	A'	1556	1496	12.33
7	A'	1465	1408	16.92
8	A'	1387	1333	1.43
9	A'	1327	1276	59.59
10	A'	1154	1109	21.20
11	A'	911	876	33.71
12	A'	857	823	22.11
13	A'	648	623	13.44
14	A'	319	307	2.62
15	A"	3084	2964	14.67
16	A"	1579	1517	11.56
17	A"	1123	1080	0.27
18	A"	877	843	11.15
19	A"	461	443	19.85
20	A"	326	313	131.71
21	A"	41i	39i	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.472	0.000
C2	0.000	0.896	0.000
N3	1.052	0.136	0.000
O4	0.636	-1.312	0.000
H5	1.531	-1.747	0.000
H6	-1.522	-0.619	0.000
H7	-1.967	0.871	0.891
H8	-1.967	0.871	-0.891
H9	0.225	1.964	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5194	2.5334	2.7522	3.7239	1.0929	1.1000	1.1000	2.2496
C2	1.5194		1.2980	2.2981	3.0547	2.1475	2.1590	2.1590	1.0910
N3	2.5334	1.2980		1.5061	1.9428	2.6821	3.2319	3.2319	2.0065
O4	2.7522	2.2981	1.5061		0.9950	2.2669	3.5122	3.5122	3.3016
H5	3.7239	3.0547	1.9428	0.9950		3.2550	4.4592	4.4592	3.9341
H6	1.0929	2.1475	2.6821	2.2669	3.2550		1.7920	1.7920	3.1179
H7	1.1000	2.1590	3.2319	3.5122	4.4592	1.7920		1.7811	2.6056
H8	1.1000	2.1590	3.2319	3.5122	4.4592	1.7920	1.7811		2.6056
H9	2.2496	1.0910	2.0065	3.3016	3.9341	3.1179	2.6056	2.6056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.930	C1	C2	H9	118.098
C2	C1	H6	109.500	C2	C1	H7	109.990
C2	C1	H8	109.990	C2	N3	O4	109.856
N3	C2	H9	113.973	N3	O4	H5	99.916
H6	C1	H7	109.614	H6	C1	H8	109.614
H7	C1	H8	108.113

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)