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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	-208.569470
Energy at 298.15K	-208.575451
HF Energy	-207.902070
Nuclear repulsion energy	117.031616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3917	3691	83.07
2	A	3223	3037	15.06
3	A	3200	3015	6.57
4	A	3111	2932	18.48
5	A	1782	1680	0.63
6	A	1538	1449	8.10
7	A	1487	1401	2.89
8	A	1445	1362	23.21
9	A	1323	1246	58.54
10	A	1184	1116	3.50
11	A	1043	983	101.83
12	A	935	881	12.27
13	A	575	541	15.78
14	A	331	312	1.58
15	A	3183	3000	15.50
16	A	1525	1437	8.64
17	A	1112	1047	2.82
18	A	925	871	11.31
19	A	365	344	152.88
20	A	286	269	5.80
21	A	182	172	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.296	1.312	0.000
C2	0.000	0.562	0.000
N3	-0.005	-0.716	0.000
O4	1.317	-1.212	0.000
H5	1.190	-2.166	0.000
H6	-2.132	0.616	0.000
H7	-1.365	1.953	0.881
H8	-1.365	1.953	-0.881
H9	0.944	1.103	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4969	2.4039	3.6330	4.2752	1.0883	1.0913	1.0913	2.2496
C2	1.4969		1.2785	2.2099	2.9769	2.1328	2.1382	2.1382	1.0882
N3	2.4039	1.2785		1.4125	1.8792	2.5096	3.1220	3.1220	2.0522
O4	3.6330	2.2099	1.4125		0.9632	3.9039	4.2409	4.2409	2.3450
H5	4.2752	2.9769	1.8792	0.9632		4.3331	4.9264	4.9264	3.2790
H6	1.0883	2.1328	2.5096	3.9039	4.3331		1.7750	1.7750	3.1147
H7	1.0913	2.1382	3.1220	4.2409	4.9264	1.7750		1.7616	2.6135
H8	1.0913	2.1382	3.1220	4.2409	4.9264	1.7750	1.7616		2.6135
H9	2.2496	1.0882	2.0522	2.3450	3.2790	3.1147	2.6135	2.6135

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCD/6-31+G**

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	119.821	C1	C2	H9	120.141
C2	C1	H6	110.176	C2	C1	H7	110.429
C2	C1	H8	110.429	C2	N3	O4	110.314
N3	C2	H9	120.038	N3	O4	H5	102.919
H6	C1	H7	109.058	H6	C1	H8	109.058
H7	C1	H8	107.634

	hartrees
Energy at 0K	-208.568579
Energy at 298.15K
HF Energy	-207.900699
Nuclear repulsion energy	119.558921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3921	3695	85.25
2	A'	3257	3069	10.22
3	A'	3243	3056	3.68
4	A'	3117	2937	15.15
5	A'	1791	1687	5.04
6	A'	1534	1445	11.54
7	A'	1461	1376	9.80
8	A'	1410	1328	27.12
9	A'	1378	1298	56.49
10	A'	1179	1111	8.37
11	A'	967	911	97.10
12	A'	937	883	8.30
13	A'	682	643	13.15
14	A'	323	305	1.81
15	A"	3183	3000	13.81
16	A"	1534	1446	9.30
17	A"	1098	1034	2.04
18	A"	882	831	11.52
19	A"	482	454	25.91
20	A"	366	345	122.13
21	A"	96i	90i	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.483	0.000
C2	0.000	0.864	0.000
N3	1.024	0.094	0.000
O4	0.653	-1.269	0.000
H5	1.507	-1.715	0.000
H6	-1.581	-0.595	0.000
H7	-1.940	0.903	0.880
H8	-1.940	0.903	-0.880
H9	0.263	1.916	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4999	2.5047	2.7374	3.6843	1.0852	1.0914	1.0914	2.2342
C2	1.4999		1.2814	2.2310	2.9872	2.1512	2.1308	2.1308	1.0842
N3	2.5047	1.2814		1.4122	1.8722	2.6940	3.1961	3.1961	1.9747
O4	2.7374	2.2310	1.4122		0.9629	2.3334	3.4955	3.4955	3.2088
H5	3.6843	2.9872	1.8722	0.9629		3.2842	4.4170	4.4170	3.8382
H6	1.0852	2.1512	2.6940	2.3334	3.2842		1.7741	1.7741	3.1152
H7	1.0914	2.1308	3.1961	3.4955	4.4170	1.7741		1.7600	2.5798
H8	1.0914	2.1308	3.1961	3.4955	4.4170	1.7741	1.7600		2.5798
H9	2.2342	1.0842	1.9747	3.2088	3.8382	3.1152	2.5798	2.5798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.289	C1	C2	H9	118.796
C2	C1	H6	111.635	C2	C1	H7	109.624
C2	C1	H8	109.624	C2	N3	O4	111.754
N3	C2	H9	112.916	N3	O4	H5	102.392
H6	C1	H7	109.194	H6	C1	H8	109.194
H7	C1	H8	107.476

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)