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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	-208.612422
Energy at 298.15K	-208.618452
HF Energy	-207.942111
Nuclear repulsion energy	117.258269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3714	101.91
2	A	3192	3033	10.05
3	A	3150	2993	11.37
4	A	3078	2924	16.55
5	A	1703	1618	0.64
6	A	1507	1432	10.17
7	A	1460	1388	7.79
8	A	1412	1342	25.23
9	A	1295	1231	53.91
10	A	1167	1109	2.60
11	A	1037	985	116.20
12	A	924	878	8.01
13	A	573	544	14.52
14	A	326	310	1.82
15	A	3154	2997	14.03
16	A	1498	1423	9.05
17	A	1084	1030	1.34
18	A	911	866	11.06
19	A	394	375	137.29
20	A	285	271	3.82
21	A	203	193	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	1.290	0.000
C2	0.000	0.570	0.000
N3	0.010	-0.712	0.000
O4	1.324	-1.197	0.000
H5	1.178	-2.146	0.000
H6	-2.128	0.568	0.000
H7	-1.397	1.931	0.883
H8	-1.397	1.931	-0.883
H9	0.942	1.123	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4952	2.3989	3.6230	4.2423	1.0913	1.0944	1.0944	2.2581
C2	1.4952		1.2821	2.2079	2.9599	2.1278	2.1411	2.1411	1.0924
N3	2.3989	1.2821		1.4000	1.8486	2.4922	3.1219	3.1219	2.0583
O4	3.6230	2.2079	1.4000		0.9596	3.8768	4.2388	4.2388	2.3517
H5	4.2423	2.9599	1.8486	0.9596		4.2767	4.9017	4.9017	3.2774
H6	1.0913	2.1278	2.4922	3.8768	4.2767		1.7809	1.7809	3.1195
H7	1.0944	2.1411	3.1219	4.2388	4.9017	1.7809		1.7667	2.6272
H8	1.0944	2.1411	3.1219	4.2388	4.9017	1.7809	1.7667		2.6272
H9	2.2581	1.0924	2.0583	2.3517	3.2774	3.1195	2.6272	2.6272

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/6-311G**

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	119.285	C1	C2	H9	120.741
C2	C1	H6	109.717	C2	C1	H7	110.585
C2	C1	H8	110.585	C2	N3	O4	110.735
N3	C2	H9	119.974	N3	O4	H5	101.516
H6	C1	H7	109.134	H6	C1	H8	109.134
H7	C1	H8	107.639

	hartrees
Energy at 0K	-208.611663
Energy at 298.15K
HF Energy	-207.940773
Nuclear repulsion energy	119.801268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3717	103.34
2	A'	3223	3063	5.83
3	A'	3206	3047	5.61
4	A'	3085	2931	12.29
5	A'	1710	1624	3.09
6	A'	1503	1428	16.25
7	A'	1422	1351	19.88
8	A'	1392	1323	30.72
9	A'	1346	1279	39.22
10	A'	1163	1105	7.73
11	A'	962	914	115.50
12	A'	930	884	0.01
13	A'	679	645	12.23
14	A'	321	305	1.58
15	A"	3156	2999	11.70
16	A"	1508	1433	9.85
17	A"	1070	1017	1.18
18	A"	865	822	13.48
19	A"	493	468	37.92
20	A"	387	368	91.93
21	A"	60i	57i	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.482	0.000
C2	0.000	0.866	0.000
N3	1.022	0.085	0.000
O4	0.650	-1.264	0.000
H5	1.510	-1.690	0.000
H6	-1.566	-0.600	0.000
H7	-1.943	0.899	0.883
H8	-1.943	0.899	-0.883
H9	0.276	1.918	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4981	2.5018	2.7298	3.6698	1.0883	1.0944	1.0944	2.2439
C2	1.4981		1.2859	2.2268	2.9685	2.1446	2.1343	2.1343	1.0874
N3	2.5018	1.2859		1.3996	1.8412	2.6767	3.1988	3.1988	1.9781
O4	2.7298	2.2268	1.3996		0.9594	2.3131	3.4903	3.4903	3.2034
H5	3.6698	2.9685	1.8412	0.9594		3.2628	4.4050	4.4050	3.8126
H6	1.0883	2.1446	2.6767	2.3131	3.2628		1.7799	1.7799	3.1193
H7	1.0944	2.1343	3.1988	3.4903	4.4050	1.7799		1.7651	2.5966
H8	1.0944	2.1343	3.1988	3.4903	4.4050	1.7799	1.7651		2.5966
H9	2.2439	1.0874	1.9781	3.2034	3.8126	3.1193	2.5966	2.5966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.786	C1	C2	H9	119.569
C2	C1	H6	111.034	C2	C1	H7	109.845
C2	C1	H8	109.845	C2	N3	O4	111.966
N3	C2	H9	112.644	N3	O4	H5	100.963
H6	C1	H7	109.270	H6	C1	H8	109.270
H7	C1	H8	107.503

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)