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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	-208.518999
Energy at 298.15K	-208.524994
HF Energy	-207.880632
Nuclear repulsion energy	116.707960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3584	62.45
2	A'	3173	3021	16.23
3	A'	3154	3004	6.32
4	A'	3069	2922	16.88
5	A'	1760	1676	2.68
6	A'	1536	1463	7.63
7	A'	1488	1417	7.99
8	A'	1448	1379	30.61
9	A'	1321	1258	54.39
10	A'	1182	1126	4.72
11	A'	1037	987	94.48
12	A'	931	887	14.68
13	A'	571	543	15.75
14	A'	328	313	1.86
15	A"	3132	2983	17.41
16	A"	1529	1456	8.32
17	A"	1109	1056	0.63
18	A"	917	874	10.52
19	A"	394	375	149.56
20	A"	285	271	3.29
21	A"	192	182	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.303	1.309	0.000
C2	0.000	0.567	0.000
N3	0.009	-0.713	0.000
O4	1.316	-1.216	0.000
H5	1.181	-2.176	0.000
H6	-2.138	0.602	0.000
H7	-1.380	1.953	0.885
H8	-1.380	1.953	-0.885
H9	0.939	1.132	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4995	2.4106	3.6379	4.2795	1.0945	1.0978	1.0978	2.2486
C2	1.4995		1.2799	2.2157	2.9860	2.1381	2.1474	2.1474	1.0960
N3	2.4106	1.2799		1.4006	1.8742	2.5175	3.1344	3.1344	2.0664
O4	3.6379	2.2157	1.4006		0.9700	3.9031	4.2540	4.2540	2.3779
H5	4.2795	2.9860	1.8742	0.9700		4.3276	4.9389	4.9389	3.3170
H6	1.0945	2.1381	2.5175	3.9031	4.3276		1.7849	1.7849	3.1221
H7	1.0978	2.1474	3.1344	4.2540	4.9389	1.7849		1.7709	2.6143
H8	1.0978	2.1474	3.1344	4.2540	4.9389	1.7849	1.7709		2.6143
H9	2.2486	1.0960	2.0664	2.3779	3.3170	3.1221	2.6143	2.6143

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/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	120.086	C1	C2	H9	119.255
C2	C1	H6	110.046	C2	C1	H7	110.588
C2	C1	H8	110.588	C2	N3	O4	111.420
N3	C2	H9	120.659	N3	O4	H5	102.978
H6	C1	H7	109.015	H6	C1	H8	109.015
H7	C1	H8	107.528

	hartrees
Energy at 0K	-208.518279
Energy at 298.15K
HF Energy	-207.879373
Nuclear repulsion energy	119.234131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3589	64.02
2	A'	3209	3056	8.44
3	A'	3192	3040	8.32
4	A'	3075	2928	13.09
5	A'	1772	1687	6.19
6	A'	1532	1459	12.84
7	A'	1459	1390	15.70
8	A'	1419	1352	38.79
9	A'	1376	1310	39.94
10	A'	1178	1122	10.05
11	A'	960	914	82.78
12	A'	931	887	22.68
13	A'	679	646	13.61
14	A'	321	306	1.68
15	A"	3134	2984	15.25
16	A"	1539	1465	10.09
17	A"	1100	1047	0.43
18	A"	875	833	11.52
19	A"	490	467	38.00
20	A"	378	360	102.77
21	A"	78i	74i	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	0.483	0.000
C2	0.000	0.866	0.000
N3	1.028	0.095	0.000
O4	0.651	-1.272	0.000
H5	1.517	-1.713	0.000
H6	-1.573	-0.601	0.000
H7	-1.949	0.901	0.884
H8	-1.949	0.901	-0.884
H9	0.262	1.925	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5009	2.5088	2.7378	3.6918	1.0911	1.0976	1.0976	2.2394
C2	1.5009		1.2849	2.2348	2.9922	2.1517	2.1402	2.1402	1.0906
N3	2.5088	1.2849		1.4176	1.8728	2.6925	3.2078	3.2078	1.9837
O4	2.7378	2.2348	1.4176		0.9721	2.3228	3.5013	3.5013	3.2202
H5	3.6918	2.9922	1.8728	0.9721		3.2840	4.4299	4.4299	3.8481
H6	1.0911	2.1517	2.6925	2.3228	3.2840		1.7834	1.7834	3.1228
H7	1.0976	2.1402	3.2078	3.5013	4.4299	1.7834		1.7690	2.5919
H8	1.0976	2.1402	3.2078	3.5013	4.4299	1.7834	1.7690		2.5919
H9	2.2394	1.0906	1.9837	3.2202	3.8481	3.1228	2.5919	2.5919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.300	C1	C2	H9	118.712
C2	C1	H6	111.240	C2	C1	H7	109.933
C2	C1	H8	109.933	C2	N3	O4	111.478
N3	C2	H9	112.988	N3	O4	H5	101.576
H6	C1	H7	109.134	H6	C1	H8	109.134
H7	C1	H8	107.380

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)