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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	-207.164589
Energy at 298.15K	-207.170455
HF Energy	-206.720335
Nuclear repulsion energy	114.415014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3354	9.42
2	A	3139	3003	13.64
3	A	3123	2988	2.63
4	A	3043	2911	12.07
5	A	1673	1600	4.27
6	A	1566	1498	5.68
7	A	1478	1413	8.21
8	A	1429	1367	16.36
9	A	1295	1239	57.49
10	A	1161	1110	7.41
11	A	982	939	39.84
12	A	896	857	5.32
13	A	539	516	15.26
14	A	312	299	1.42
15	A	3099	2964	14.94
16	A	1568	1500	9.40
17	A	1132	1083	0.31
18	A	927	887	23.42
19	A	329	314	152.26
20	A	273	262	13.54
21	A	190	182	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	1.375	0.000
C2	0.000	0.560	0.000
N3	-0.058	-0.729	0.000
O4	1.344	-1.260	0.000
H5	1.171	-2.238	0.000
H6	-2.143	0.698	0.000
H7	-1.327	2.017	0.891
H8	-1.327	2.017	-0.891
H9	0.960	1.080	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5179	2.4339	3.7196	4.3665	1.0968	1.0991	1.0991	2.2596
C2	1.5179		1.2907	2.2631	3.0336	2.1479	2.1626	2.1626	1.0913
N3	2.4339	1.2907		1.4991	1.9459	2.5272	3.1539	3.1539	2.0757
O4	3.7196	2.2631	1.4991		0.9931	3.9998	4.3210	4.3210	2.3719
H5	4.3665	3.0336	1.9459	0.9931		4.4277	5.0141	5.0141	3.3251
H6	1.0968	2.1479	2.5272	3.9998	4.4277		1.7892	1.7892	3.1265
H7	1.0991	2.1626	3.1539	4.3210	5.0141	1.7892		1.7816	2.6267
H8	1.0991	2.1626	3.1539	4.3210	5.0141	1.7892	1.7816		2.6267
H9	2.2596	1.0913	2.0757	2.3719	3.3251	3.1265	2.6267	2.6267

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCD/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	119.904	C1	C2	H9	119.087
C2	C1	H6	109.402	C2	C1	H7	110.428
C2	C1	H8	110.428	C2	N3	O4	108.192
N3	C2	H9	121.009	N3	O4	H5	100.698
H6	C1	H7	109.132	H6	C1	H8	109.132
H7	C1	H8	108.287

	hartrees
Energy at 0K	-207.165231
Energy at 298.15K	-207.171038
HF Energy	-206.720866
Nuclear repulsion energy	117.237219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3364	10.42
2	A'	3179	3041	3.98
3	A'	3145	3008	14.20
4	A'	3048	2916	11.39
5	A'	1684	1611	2.10
6	A'	1564	1496	10.35
7	A'	1471	1407	17.58
8	A'	1400	1339	2.59
9	A'	1344	1286	61.88
10	A'	1162	1112	21.70
11	A'	921	881	34.73
12	A'	873	835	14.39
13	A'	656	627	13.19
14	A'	322	308	3.10
15	A"	3096	2961	14.80
16	A"	1583	1514	11.78
17	A"	1130	1081	0.37
18	A"	886	847	10.87
19	A"	465	444	14.87
20	A"	324	310	141.58
21	A"	15	14	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.470	0.000
C2	0.000	0.892	0.000
N3	1.047	0.134	0.000
O4	0.640	-1.307	0.000
H5	1.531	-1.743	0.000
H6	-1.525	-0.620	0.000
H7	-1.965	0.870	0.890
H8	-1.965	0.870	-0.890
H9	0.223	1.960	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5179	2.5280	2.7495	3.7197	1.0922	1.0994	1.0994	2.2462
C2	1.5179		1.2931	2.2904	3.0483	2.1478	2.1572	2.1572	1.0906
N3	2.5280	1.2931		1.4975	1.9389	2.6808	3.2262	3.2262	2.0031
O4	2.7495	2.2904	1.4975		0.9925	2.2713	3.5094	3.5094	3.2932
H5	3.7197	3.0483	1.9389	0.9925		3.2562	4.4548	4.4548	3.9275
H6	1.0922	2.1478	2.6808	2.2713	3.2562		1.7904	1.7904	3.1164
H7	1.0994	2.1572	3.2262	3.5094	4.4548	1.7904		1.7799	2.6015
H8	1.0994	2.1572	3.2262	3.5094	4.4548	1.7904	1.7799		2.6015
H9	2.2462	1.0906	2.0031	3.2932	3.9275	3.1164	2.6015	2.6015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.954	C1	C2	H9	117.956
C2	C1	H6	109.664	C2	C1	H7	109.983
C2	C1	H8	109.983	C2	N3	O4	110.108
N3	C2	H9	114.090	N3	O4	H5	100.307
H6	C1	H7	109.552	H6	C1	H8	109.552
H7	C1	H8	108.084

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)