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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	-208.581989
Energy at 298.15K	-208.587991
HF Energy	-207.902607
Nuclear repulsion energy	117.281629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3955	3684	89.05
2	A'	3245	3023	13.64
3	A'	3220	3000	7.14
4	A'	3132	2918	17.22
5	A'	1795	1673	0.91
6	A'	1542	1437	8.93
7	A'	1494	1392	3.72
8	A'	1451	1352	24.49
9	A'	1329	1239	59.04
10	A'	1189	1107	3.60
11	A'	1053	981	110.90
12	A'	941	877	10.55
13	A'	579	539	15.73
14	A'	333	310	1.75
15	A"	3205	2986	14.31
16	A"	1530	1425	9.22
17	A"	1115	1039	2.80
18	A"	929	866	11.63
19	A"	368	343	154.20
20	A"	288	269	5.47
21	A"	184	172	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.296	1.310	0.000
C2	0.000	0.565	0.000
N3	0.008	-0.710	0.000
O4	1.308	-1.218	0.000
H5	1.184	-2.170	0.000
H6	-2.129	0.613	0.000
H7	-1.366	1.949	0.879
H8	-1.366	1.949	-0.879
H9	0.935	1.120	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4952	2.4040	3.6301	4.2737	1.0861	1.0890	1.0890	2.2398
C2	1.4952		1.2747	2.2119	2.9806	2.1300	2.1343	2.1343	1.0877
N3	2.4040	1.2747		1.3966	1.8754	2.5133	3.1192	3.1192	2.0515
O4	3.6301	2.2119	1.3966		0.9600	3.8952	4.2379	4.2379	2.3682
H5	4.2737	2.9806	1.8754	0.9600		4.3273	4.9241	4.9241	3.2999
H6	1.0861	2.1300	2.5133	3.8952	4.3273		1.7720	1.7720	3.1065
H7	1.0890	2.1343	3.1192	4.2379	4.9241	1.7720		1.7578	2.5995
H8	1.0890	2.1343	3.1192	4.2379	4.9241	1.7720	1.7578		2.5995
H9	2.2398	1.0877	2.0515	2.3682	3.2999	3.1065	2.5995	2.5995

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3=FULL/6-31+G**

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	120.224	C1	C2	H9	119.432
C2	C1	H6	110.205	C2	C1	H7	110.373
C2	C1	H8	110.373	C2	N3	O4	111.709
N3	C2	H9	120.344	N3	O4	H5	103.918
H6	C1	H7	109.110	H6	C1	H8	109.110
H7	C1	H8	107.615

	hartrees
Energy at 0K	-208.581169
Energy at 298.15K
HF Energy	-207.901239
Nuclear repulsion energy	119.835937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3960	3689	91.50
2	A'	3277	3053	10.26
3	A'	3265	3041	2.93
4	A'	3138	2923	13.79
5	A'	1803	1680	5.75
6	A'	1538	1433	12.73
7	A'	1464	1364	11.16
8	A'	1416	1319	29.92
9	A'	1385	1291	55.21
10	A'	1183	1102	8.71
11	A'	975	909	109.04
12	A'	944	880	2.85
13	A'	687	640	13.12
14	A'	326	303	1.80
15	A"	3205	2986	12.57
16	A"	1539	1434	9.87
17	A"	1100	1025	1.98
18	A"	886	826	11.99
19	A"	486	453	25.99
20	A"	370	344	122.98
21	A"	96i	89i	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.480	0.000
C2	0.000	0.864	0.000
N3	1.021	0.094	0.000
O4	0.652	-1.265	0.000
H5	1.503	-1.712	0.000
H6	-1.574	-0.595	0.000
H7	-1.937	0.899	0.878
H8	-1.937	0.899	-0.878
H9	0.262	1.913	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4973	2.4985	2.7305	3.6751	1.0830	1.0890	1.0890	2.2307
C2	1.4973		1.2788	2.2265	2.9815	2.1464	2.1269	2.1269	1.0818
N3	2.4985	1.2788		1.4080	1.8685	2.6853	3.1889	3.1889	1.9714
O4	2.7305	2.2265	1.4080		0.9602	2.3253	3.4870	3.4870	3.2022
H5	3.6751	2.9815	1.8685	0.9602		3.2731	4.4064	4.4064	3.8312
H6	1.0830	2.1464	2.6853	2.3253	3.2731		1.7708	1.7708	3.1089
H7	1.0890	2.1269	3.1889	3.4870	4.4064	1.7708		1.7558	2.5758
H8	1.0890	2.1269	3.1889	3.4870	4.4064	1.7708	1.7558		2.5758
H9	2.2307	1.0818	1.9714	3.2022	3.8312	3.1089	2.5758	2.5758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.148	C1	C2	H9	118.860
C2	C1	H6	111.567	C2	C1	H7	109.633
C2	C1	H8	109.633	C2	N3	O4	111.837
N3	C2	H9	112.992	N3	O4	H5	102.535
H6	C1	H7	109.232	H6	C1	H8	109.232
H7	C1	H8	107.450

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)