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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	-208.506142
Energy at 298.15K	-208.512169
HF Energy	-207.881844
Nuclear repulsion energy	117.115949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3592	70.28
2	A	3210	3013	12.06
3	A	3187	2991	7.10
4	A	3104	2914	13.78
5	A	1797	1687	1.72
6	A	1547	1452	8.34
7	A	1503	1411	9.95
8	A	1459	1370	31.95
9	A	1339	1256	56.74
10	A	1192	1119	4.87
11	A	1062	997	104.35
12	A	948	890	6.87
13	A	579	544	15.84
14	A	332	312	1.83
15	A	3170	2976	14.69
16	A	1538	1444	9.17
17	A	1119	1050	0.79
18	A	929	872	12.33
19	A	390	366	153.33
20	A	290	272	3.78
21	A	195	183	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.301	1.302	0.000
C2	0.000	0.562	0.000
N3	-0.000	-0.715	0.000
O4	1.321	-1.202	0.000
H5	1.190	-2.162	0.000
H6	-2.132	0.594	0.000
H7	-1.380	1.945	0.883
H8	-1.380	1.945	-0.883
H9	0.943	1.112	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4964	2.3998	3.6255	4.2666	1.0919	1.0951	1.0951	2.2518
C2	1.4964		1.2770	2.2040	2.9728	2.1318	2.1439	2.1439	1.0917
N3	2.3998	1.2770		1.4082	1.8738	2.5008	3.1237	3.1237	2.0561
O4	3.6255	2.2040	1.4082		0.9688	3.8915	4.2401	4.2401	2.3449
H5	4.2666	2.9728	1.8738	0.9688		4.3158	4.9246	4.9246	3.2834
H6	1.0919	2.1318	2.5008	3.8915	4.3158		1.7805	1.7805	3.1181
H7	1.0951	2.1439	3.1237	4.2401	4.9246	1.7805		1.7663	2.6213
H8	1.0951	2.1439	3.1237	4.2401	4.9246	1.7805	1.7663		2.6213
H9	2.2518	1.0917	2.0561	2.3449	3.2834	3.1181	2.6213	2.6213

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3/6-31G*

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	119.621	C1	C2	H9	120.121
C2	C1	H6	109.909	C2	C1	H7	110.686
C2	C1	H8	110.686	C2	N3	O4	110.232
N3	C2	H9	120.257	N3	O4	H5	102.479
H6	C1	H7	108.999	H6	C1	H8	108.999
H7	C1	H8	107.501

	hartrees
Energy at 0K	-208.505307
Energy at 298.15K
HF Energy	-207.880568
Nuclear repulsion energy	119.663192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3596	72.77
2	A'	3244	3045	6.32
3	A'	3226	3028	8.99
4	A'	3110	2919	10.41
5	A'	1808	1697	3.78
6	A'	1543	1448	14.18
7	A'	1469	1379	19.27
8	A'	1436	1348	42.44
9	A'	1393	1307	38.70
10	A'	1188	1115	10.42
11	A'	983	923	105.45
12	A'	950	891	0.89
13	A'	688	646	13.51
14	A'	325	305	1.88
15	A"	3171	2977	12.59
16	A"	1548	1453	11.04
17	A"	1109	1041	0.49
18	A"	885	831	11.80
19	A"	494	464	32.12
20	A"	380	357	113.18
21	A"	72i	68i	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.478	0.000
C2	0.000	0.864	0.000
N3	1.023	0.095	0.000
O4	0.652	-1.264	0.000
H5	1.513	-1.707	0.000
H6	-1.567	-0.604	0.000
H7	-1.945	0.895	0.882
H8	-1.945	0.895	-0.882
H9	0.260	1.921	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4989	2.5006	2.7294	3.6809	1.0888	1.0951	1.0951	2.2357
C2	1.4989		1.2796	2.2259	2.9835	2.1475	2.1364	2.1364	1.0882
N3	2.5006	1.2796		1.4085	1.8676	2.6826	3.1981	3.1981	1.9791
O4	2.7294	2.2259	1.4085		0.9684	2.3159	3.4912	3.4912	3.2091
H5	3.6809	2.9835	1.8676	0.9684		3.2725	4.4174	4.4174	3.8385
H6	1.0888	2.1475	2.6826	2.3159	3.2725		1.7799	1.7799	3.1165
H7	1.0951	2.1364	3.1981	3.4912	4.4174	1.7799		1.7649	2.5871
H8	1.0951	2.1364	3.1981	3.4912	4.4174	1.7799	1.7649		2.5871
H9	2.2357	1.0882	1.9791	3.2091	3.8385	3.1165	2.5871	2.5871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.134	C1	C2	H9	118.711
C2	C1	H6	111.187	C2	C1	H7	109.916
C2	C1	H8	109.916	C2	N3	O4	111.715
N3	C2	H9	113.156	N3	O4	H5	101.980
H6	C1	H7	109.179	H6	C1	H8	109.179
H7	C1	H8	107.379

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)