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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	-208.212820
Energy at 298.15K	-208.218684
HF Energy	-207.783465
Nuclear repulsion energy	114.189112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3472	43.19
2	A	3174	3037	17.17
3	A	3161	3024	0.87
4	A	3064	2931	15.34
5	A	1652	1581	3.44
6	A	1558	1491	6.51
7	A	1491	1426	5.74
8	A	1423	1361	10.12
9	A	1278	1223	61.19
10	A	1180	1129	9.26
11	A	989	946	34.19
12	A	798	763	35.17
13	A	536	513	25.06
14	A	311	297	1.50
15	A	3138	3003	17.32
16	A	1554	1486	10.68
17	A	1136	1087	0.76
18	A	931	890	20.67
19	A	356	341	190.85
20	A	273	262	9.37
21	A	188	180	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	1.371	0.000
C2	0.000	0.576	0.000
N3	-0.057	-0.727	0.000
O4	1.344	-1.270	0.000
H5	1.186	-2.240	0.000
H6	-2.142	0.691	0.000
H7	-1.338	2.016	0.888
H8	-1.338	2.016	-0.888
H9	0.965	1.089	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5078	2.4289	3.7240	4.3731	1.0970	1.0992	1.0992	2.2639
C2	1.5078		1.3041	2.2837	3.0551	2.1447	2.1573	2.1573	1.0931
N3	2.4289	1.3041		1.5029	1.9580	2.5209	3.1550	3.1550	2.0838
O4	3.7240	2.2837	1.5029		0.9819	3.9994	4.3340	4.3340	2.3894
H5	4.3731	3.0551	1.9580	0.9819		4.4340	5.0270	5.0270	3.3356
H6	1.0970	2.1447	2.5209	3.9994	4.4340		1.7862	1.7862	3.1322
H7	1.0992	2.1573	3.1550	4.3340	5.0270	1.7862		1.7766	2.6372
H8	1.0992	2.1573	3.1550	4.3340	5.0270	1.7862	1.7766		2.6372
H9	2.2639	1.0931	2.0838	2.3894	3.3356	3.1322	2.6372	2.6372

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/6-31G

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	119.318	C1	C2	H9	120.182
C2	C1	H6	109.840	C2	C1	H7	110.711
C2	C1	H8	110.711	C2	N3	O4	108.684
N3	C2	H9	120.500	N3	O4	H5	101.949
H6	C1	H7	108.843	H6	C1	H8	108.843
H7	C1	H8	107.831

	hartrees
Energy at 0K	-208.212131
Energy at 298.15K
HF Energy	-207.782599
Nuclear repulsion energy	116.736878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3476	43.74
2	A'	3206	3067	10.52
3	A'	3191	3053	5.63
4	A'	3068	2935	13.77
5	A'	1663	1592	0.14
6	A'	1554	1487	10.37
7	A'	1481	1417	13.97
8	A'	1393	1333	0.89
9	A'	1309	1253	66.13
10	A'	1176	1125	20.39
11	A'	942	902	18.86
12	A'	766	733	47.11
13	A'	645	617	26.00
14	A'	308	295	3.06
15	A"	3135	2999	16.40
16	A"	1565	1497	13.52
17	A"	1130	1081	0.68
18	A"	882	844	12.64
19	A"	466	446	33.33
20	A"	358	342	154.92
21	A"	82i	78i	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.504	0.000
C2	0.000	0.893	0.000
N3	1.052	0.117	0.000
O4	0.637	-1.328	0.000
H5	1.509	-1.778	0.000
H6	-1.566	-0.584	0.000
H7	-1.959	0.917	0.887
H8	-1.959	0.917	-0.887
H9	0.263	1.952	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5087	2.5390	2.7832	3.7436	1.0935	1.0996	1.0996	2.2490
C2	1.5087		1.3071	2.3109	3.0685	2.1529	2.1510	2.1510	1.0911
N3	2.5390	1.3071		1.5031	1.9497	2.7100	3.2391	3.2391	1.9972
O4	2.7832	2.3109	1.5031		0.9815	2.3259	3.5451	3.5451	3.3013
H5	3.7436	3.0685	1.9497	0.9815		3.2996	4.4813	4.4813	3.9329
H6	1.0935	2.1529	2.7100	2.3259	3.2996		1.7870	1.7870	3.1270
H7	1.0996	2.1510	3.2391	3.5451	4.4813	1.7870		1.7749	2.6076
H8	1.0996	2.1510	3.2391	3.5451	4.4813	1.7870	1.7749		2.6076
H9	2.2490	1.0911	1.9972	3.3013	3.9329	3.1270	2.6076	2.6076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.622	C1	C2	H9	118.910
C2	C1	H6	110.640	C2	C1	H7	110.122
C2	C1	H8	110.122	C2	N3	O4	110.442
N3	C2	H9	112.469	N3	O4	H5	101.308
H6	C1	H7	109.135	H6	C1	H8	109.135
H7	C1	H8	107.624

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)