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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	-208.676838
Energy at 298.15K	-208.682880
HF Energy	-207.909245
Nuclear repulsion energy	117.399468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3692	80.52
2	A'	3194	3026	9.79
3	A'	3165	2999	7.33
4	A'	3085	2923	13.88
5	A'	1761	1668	2.47
6	A'	1516	1437	7.25
7	A'	1477	1399	14.26
8	A'	1430	1355	20.43
9	A'	1311	1242	51.11
10	A'	1171	1109	4.62
11	A'	1053	998	109.56
12	A'	928	879	6.00
13	A'	572	542	13.41
14	A'	325	308	2.28
15	A"	3151	2985	12.28
16	A"	1511	1432	6.61
17	A"	1098	1040	0.73
18	A"	926	877	7.71
19	A"	397	376	126.26
20	A"	290	275	2.11
21	A"	205	194	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.304	1.298	0.000
C2	0.000	0.561	0.000
N3	0.014	-0.712	0.000
O4	1.314	-1.203	0.000
H5	1.175	-2.150	0.000
H6	-2.135	0.593	0.000
H7	-1.381	1.941	0.881
H8	-1.381	1.941	-0.881
H9	0.934	1.126	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4978	2.4037	3.6199	4.2473	1.0904	1.0937	1.0937	2.2444
C2	1.4978		1.2728	2.1988	2.9550	2.1352	2.1420	2.1420	1.0916
N3	2.4037	1.2728		1.3890	1.8487	2.5142	3.1243	3.1243	2.0550
O4	3.6199	2.1988	1.3890		0.9580	3.8879	4.2330	4.2330	2.3588
H5	4.2473	2.9550	1.8487	0.9580		4.2993	4.9042	4.9042	3.2849
H6	1.0904	2.1352	2.5142	3.8879	4.2993		1.7788	1.7788	3.1150
H7	1.0937	2.1420	3.1243	4.2330	4.9042	1.7788		1.7629	2.6077
H8	1.0937	2.1420	3.1243	4.2330	4.9042	1.7788	1.7629		2.6077
H9	2.2444	1.0916	2.0550	2.3588	3.2849	3.1150	2.6077	2.6077

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/6-31G(2df,p)

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	120.138	C1	C2	H9	119.341
C2	C1	H6	110.181	C2	C1	H7	110.529
C2	C1	H8	110.529	C2	N3	O4	111.317
N3	C2	H9	120.521	N3	O4	H5	102.381
H6	C1	H7	109.066	H6	C1	H8	109.066
H7	C1	H8	107.408

	hartrees
Energy at 0K	-208.676492
Energy at 298.15K
HF Energy	-207.907761
Nuclear repulsion energy	119.937495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3901	3696	81.70
2	A'	3225	3055	6.42
3	A'	3210	3041	4.13
4	A'	3092	2929	10.05
5	A'	1771	1677	6.23
6	A'	1513	1433	13.58
7	A'	1436	1361	20.28
8	A'	1414	1339	38.29
9	A'	1370	1298	28.17
10	A'	1165	1104	9.81
11	A'	976	924	108.33
12	A'	929	880	0.05
13	A'	679	643	13.03
14	A'	320	303	1.34
15	A"	3154	2988	10.15
16	A"	1519	1439	7.52
17	A"	1083	1026	0.41
18	A"	882	835	10.31
19	A"	498	472	30.69
20	A"	379	359	86.37
21	A"	41i	39i	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.476	0.000
C2	0.000	0.862	0.000
N3	1.020	0.092	0.000
O4	0.657	-1.260	0.000
H5	1.512	-1.692	0.000
H6	-1.572	-0.605	0.000
H7	-1.946	0.893	0.880
H8	-1.946	0.893	-0.880
H9	0.260	1.916	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5004	2.4993	2.7291	3.6704	1.0874	1.0935	1.0935	2.2355
C2	1.5004		1.2776	2.2206	2.9676	2.1497	2.1361	2.1361	1.0860
N3	2.4993	1.2776		1.3996	1.8505	2.6836	3.1957	3.1957	1.9762
O4	2.7291	2.2206	1.3996		0.9587	2.3225	3.4904	3.4904	3.2005
H5	3.6704	2.9676	1.8505	0.9587		3.2700	4.4065	4.4065	3.8192
H6	1.0874	2.1497	2.6836	2.3225	3.2700		1.7776	1.7776	3.1160
H7	1.0935	2.1361	3.1957	3.4904	4.4065	1.7776		1.7609	2.5857
H8	1.0935	2.1361	3.1957	3.4904	4.4065	1.7776	1.7609		2.5857
H9	2.2355	1.0860	1.9762	3.2005	3.8192	3.1160	2.5857	2.5857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.053	C1	C2	H9	118.737
C2	C1	H6	111.344	C2	C1	H7	109.884
C2	C1	H8	109.884	C2	N3	O4	111.997
N3	C2	H9	113.210	N3	O4	H5	101.743
H6	C1	H7	109.189	H6	C1	H8	109.189
H7	C1	H8	107.256

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)