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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	-208.632162
Energy at 298.15K	-208.638138
HF Energy	-207.959907
Nuclear repulsion energy	117.195568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3657	90.57
2	A	3202	3035	9.82
3	A	3163	2998	9.10
4	A	3088	2927	16.02
5	A	1699	1611	0.32
6	A	1512	1434	9.27
7	A	1457	1381	2.18
8	A	1418	1344	20.28
9	A	1299	1231	56.24
10	A	1170	1109	3.49
11	A	1013	961	105.37
12	A	914	866	21.36
13	A	571	541	15.97
14	A	329	312	1.74
15	A	3164	2999	12.22
16	A	1492	1414	9.62
17	A	1088	1032	2.43
18	A	914	866	11.07
19	A	367	348	139.59
20	A	275	261	9.11
21	A	196	185	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.296	1.302	0.000
C2	0.000	0.567	0.000
N3	-0.003	-0.711	0.000
O4	1.319	-1.209	0.000
H5	1.168	-2.161	0.000
H6	-2.125	0.598	0.000
H7	-1.372	1.942	0.880
H8	-1.372	1.942	-0.880
H9	0.944	1.110	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4899	2.3931	3.6253	4.2501	1.0880	1.0910	1.0910	2.2478
C2	1.4899		1.2784	2.2120	2.9673	2.1250	2.1329	2.1329	1.0891
N3	2.3931	1.2784		1.4124	1.8632	2.4932	3.1131	3.1131	2.0532
O4	3.6253	2.2120	1.4124		0.9640	3.8888	4.2362	4.2362	2.3492
H5	4.2501	2.9673	1.8632	0.9640		4.2955	4.9052	4.9052	3.2788
H6	1.0880	2.1250	2.4932	3.8888	4.2955		1.7745	1.7745	3.1111
H7	1.0910	2.1329	3.1131	4.2362	4.9052	1.7745		1.7609	2.6136
H8	1.0910	2.1329	3.1131	4.2362	4.9052	1.7745	1.7609		2.6136
H9	2.2478	1.0891	2.0532	2.3492	3.2788	3.1111	2.6136	2.6136

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/TZVP

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	119.443	C1	C2	H9	120.495
C2	C1	H6	110.057	C2	C1	H7	110.510
C2	C1	H8	110.510	C2	N3	O4	110.482
N3	C2	H9	120.062	N3	O4	H5	101.599
H6	C1	H7	109.050	H6	C1	H8	109.050
H7	C1	H8	107.609

	hartrees
Energy at 0K	-208.631469
Energy at 298.15K
HF Energy	-207.958519
Nuclear repulsion energy	119.744361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3660	91.98
2	A'	3232	3063	6.47
3	A'	3217	3049	3.88
4	A'	3094	2933	11.81
5	A'	1707	1618	3.70
6	A'	1508	1429	13.16
7	A'	1428	1354	12.61
8	A'	1387	1315	12.88
9	A'	1350	1279	63.14
10	A'	1164	1103	7.74
11	A'	941	892	76.54
12	A'	917	869	40.57
13	A'	678	642	12.40
14	A'	321	305	1.67
15	A"	3165	3001	10.21
16	A"	1501	1422	10.77
17	A"	1071	1015	1.86
18	A"	861	816	14.45
19	A"	476	452	36.11
20	A"	381	361	101.00
21	A"	79i	75i	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	0.486	0.000
C2	0.000	0.864	0.000
N3	1.021	0.090	0.000
O4	0.646	-1.271	0.000
H5	1.509	-1.700	0.000
H6	-1.572	-0.591	0.000
H7	-1.934	0.906	0.880
H8	-1.934	0.906	-0.880
H9	0.274	1.913	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4924	2.4967	2.7304	3.6741	1.0853	1.0910	1.0910	2.2335
C2	1.4924		1.2818	2.2310	2.9759	2.1430	2.1252	2.1252	1.0842
N3	2.4967	1.2818		1.4117	1.8557	2.6819	3.1897	3.1897	1.9706
O4	2.7304	2.2310	1.4117		0.9637	2.3204	3.4885	3.4885	3.2060
H5	3.6741	2.9759	1.8557	0.9637		3.2748	4.4069	4.4069	3.8190
H6	1.0853	2.1430	2.6819	2.3204	3.2748		1.7737	1.7737	3.1120
H7	1.0910	2.1252	3.1897	3.4885	4.4069	1.7737		1.7592	2.5819
H8	1.0910	2.1252	3.1897	3.4885	4.4069	1.7737	1.7592		2.5819
H9	2.2335	1.0842	1.9706	3.2060	3.8190	3.1120	2.5819	2.5819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.145	C1	C2	H9	119.333
C2	C1	H6	111.498	C2	C1	H7	109.717
C2	C1	H8	109.717	C2	N3	O4	111.758
N3	C2	H9	112.522	N3	O4	H5	101.058
H6	C1	H7	109.178	H6	C1	H8	109.178
H7	C1	H8	107.463

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)