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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	-208.774659
Energy at 298.15K	-208.780711
HF Energy	-207.967500
Nuclear repulsion energy	117.549648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3898	3669	85.09
2	A'	3165	2978	14.75
3	A'	3145	2960	6.09
4	A'	3061	2881	16.52
5	A'	1765	1661	2.17
6	A'	1506	1418	9.31
7	A'	1473	1386	10.53
8	A'	1422	1338	19.14
9	A'	1312	1235	52.39
10	A'	1170	1102	3.30
11	A'	1043	982	114.60
12	A'	926	871	8.80
13	A'	573	539	13.94
14	A'	329	310	2.16
15	A"	3121	2938	14.56
16	A"	1503	1414	7.26
17	A"	1099	1034	1.88
18	A"	927	873	8.81
19	A"	388	365	126.66
20	A"	291	274	1.90
21	A"	204	192	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.302	0.000
C2	0.000	0.560	0.000
N3	0.011	-0.709	0.000
O4	1.309	-1.207	0.000
H5	1.170	-2.154	0.000
H6	-2.130	0.602	0.000
H7	-1.369	1.943	0.880
H8	-1.369	1.943	-0.880
H9	0.935	1.117	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4943	2.3986	3.6175	4.2462	1.0874	1.0908	1.0908	2.2403
C2	1.4943		1.2688	2.1991	2.9555	2.1304	2.1357	2.1357	1.0885
N3	2.3986	1.2688		1.3904	1.8527	2.5105	3.1160	3.1160	2.0462
O4	3.6175	2.1991	1.3904		0.9570	3.8859	4.2272	4.2272	2.3536
H5	4.2462	2.9555	1.8527	0.9570		4.2998	4.8996	4.8996	3.2791
H6	1.0874	2.1304	2.5105	3.8859	4.2998		1.7744	1.7744	3.1082
H7	1.0908	2.1357	3.1160	4.2272	4.8996	1.7744		1.7592	2.6016
H8	1.0908	2.1357	3.1160	4.2272	4.8996	1.7744	1.7592		2.6016
H9	2.2403	1.0885	2.0462	2.3536	3.2791	3.1082	2.6016	2.6016

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCSD/cc-pVTZ

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	120.251	C1	C2	H9	119.481
C2	C1	H6	110.215	C2	C1	H7	110.438
C2	C1	H8	110.438	C2	N3	O4	111.494
N3	C2	H9	120.268	N3	O4	H5	102.665
H6	C1	H7	109.098	H6	C1	H8	109.098
H7	C1	H8	107.493

	hartrees
Energy at 0K	-208.774227
Energy at 298.15K	-208.780254
HF Energy	-207.965778
Nuclear repulsion energy	120.682041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3670	87.06
2	A'	3211	3022	9.48
3	A'	3163	2977	12.50
4	A'	3071	2890	9.66
5	A'	1764	1661	4.04
6	A'	1504	1416	8.80
7	A'	1431	1347	17.67
8	A'	1403	1320	47.33
9	A'	1356	1276	22.00
10	A'	1137	1070	15.10
11	A'	991	933	57.59
12	A'	951	895	34.69
13	A'	690	649	14.73
14	A'	293	276	1.12
15	A"	3135	2951	8.20
16	A"	1500	1412	8.76
17	A"	1075	1011	0.58
18	A"	862	811	15.42
19	A"	516	486	30.50
20	A"	394	371	85.55
21	A"	60	56	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	0.422	0.000
C2	0.000	0.881	0.000
N3	-1.026	0.123	0.000
O4	-0.625	-1.227	0.000
H5	-1.471	-1.676	0.000
H6	1.622	-0.196	0.876
H7	1.622	-0.196	-0.876
H8	2.104	1.271	0.000
H9	-0.247	1.934	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4967	2.4684	2.6305	3.5762	1.0898	1.0898	1.0871	2.2536
C2	1.4967		1.2750	2.1980	2.9499	2.1344	2.1344	2.1401	1.0817
N3	2.4684	1.2750		1.4079	1.8536	2.8065	2.8065	3.3336	1.9712
O4	2.6305	2.1980	1.4079		0.9583	2.6225	2.6225	3.6994	3.1831
H5	3.5762	2.9499	1.8536	0.9583		3.5391	3.5391	4.6334	3.8121
H6	1.0898	2.1344	2.8065	2.6225	3.5391		1.7518	1.7749	2.9652
H7	1.0898	2.1344	2.8065	2.6225	3.5391	1.7518		1.7749	2.9652
H8	1.0871	2.1401	3.3336	3.6994	4.6334	1.7749	1.7749		2.4427
H9	2.2536	1.0817	1.9712	3.1831	3.8121	2.9652	2.9652	2.4427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	125.701	C1	C2	H9	121.022
C2	C1	H6	110.223	C2	C1	H7	110.223
C2	C1	H8	110.847	C2	N3	O4	109.926
N3	C2	H9	113.277	N3	O4	H5	101.444
H6	C1	H7	106.980	H6	C1	H8	109.240
H7	C1	H8	109.240

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)