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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	-208.808650
Energy at 298.15K	-208.814727
HF Energy	-207.967277
Nuclear repulsion energy	117.854039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3677	102.91
2	A'	3196	3034	8.41
3	A'	3170	3009	7.99
4	A'	3095	2938	13.73
5	A'	1718	1631	0.64
6	A'	1508	1432	9.26
7	A'	1458	1384	3.95
8	A'	1410	1339	21.08
9	A'	1295	1230	54.46
10	A'	1171	1112	3.93
11	A'	1029	977	117.80
12	A'	920	873	13.57
13	A'	572	543	14.45
14	A'	326	310	2.34
15	A"	3156	2996	9.23
16	A"	1507	1431	8.17
17	A"	1095	1040	1.67
18	A"	933	885	9.69
19	A"	403	383	126.81
20	A"	294	279	1.91
21	A"	216	205	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.288	1.296	0.000
C2	0.000	0.563	0.000
N3	0.008	-0.707	0.000
O4	1.303	-1.204	0.000
H5	1.154	-2.152	0.000
H6	-2.114	0.596	0.000
H7	-1.360	1.934	0.876
H8	-1.360	1.934	-0.876
H9	0.931	1.116	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4826	2.3855	3.6012	4.2252	1.0829	1.0859	1.0859	2.2270
C2	1.4826		1.2692	2.1956	2.9494	2.1147	2.1207	2.1207	1.0836
N3	2.3855	1.2692		1.3879	1.8445	2.4899	3.0999	3.0999	2.0437
O4	3.6012	2.1956	1.3879		0.9589	3.8627	4.2081	4.2081	2.3503
H5	4.2252	2.9494	1.8445	0.9589		4.2698	4.8763	4.8763	3.2755
H6	1.0829	2.1147	2.4899	3.8627	4.2698		1.7680	1.7680	3.0899
H7	1.0859	2.1207	3.0999	4.2081	4.8763	1.7680		1.7523	2.5859
H8	1.0859	2.1207	3.0999	4.2081	4.8763	1.7680	1.7523		2.5859
H9	2.2270	1.0836	2.0437	2.3503	3.2755	3.0899	2.5859	2.5859

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/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	119.997	C1	C2	H9	119.613
C2	C1	H6	110.059	C2	C1	H7	110.362
C2	C1	H8	110.362	C2	N3	O4	111.361
N3	C2	H9	120.390	N3	O4	H5	102.070
H6	C1	H7	109.218	H6	C1	H8	109.218
H7	C1	H8	107.573

	hartrees
Energy at 0K	-208.808239
Energy at 298.15K	-208.814231
HF Energy	-207.965616
Nuclear repulsion energy	120.448694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3678	104.06
2	A'	3232	3068	7.75
3	A'	3217	3055	0.42
4	A'	3102	2945	9.70
5	A'	1724	1637	3.40
6	A'	1505	1429	14.59
7	A'	1420	1348	20.65
8	A'	1388	1318	18.41
9	A'	1347	1279	46.51
10	A'	1163	1104	8.28
11	A'	951	903	110.30
12	A'	933	886	10.68
13	A'	676	641	12.86
14	A'	320	304	1.49
15	A"	3158	2999	7.39
16	A"	1517	1440	8.85
17	A"	1079	1024	1.19
18	A"	889	844	13.42
19	A"	509	483	33.29
20	A"	395	375	83.52
21	A"	32	30	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.434	0.482	0.000
C2	0.000	0.862	0.000
N3	1.015	0.088	0.000
O4	0.643	-1.262	0.000
H5	1.501	-1.693	0.000
H6	-1.554	-0.592	0.000
H7	-1.928	0.897	0.874
H8	-1.928	0.897	-0.874
H9	0.271	1.905	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4841	2.4808	2.7120	3.6527	1.0802	1.0862	1.0862	2.2213
C2	1.4841		1.2768	2.2194	2.9631	2.1286	2.1168	2.1168	1.0775
N3	2.4808	1.2768		1.3998	1.8453	2.6575	3.1744	3.1744	1.9642
O4	2.7120	2.2194	1.3998		0.9599	2.2971	3.4685	3.4685	3.1890
H5	3.6527	2.9631	1.8453	0.9599		3.2473	4.3843	4.3843	3.8025
H6	1.0802	2.1286	2.6575	2.2971	3.2473		1.7662	1.7662	3.0930
H7	1.0862	2.1168	3.1744	3.4685	4.3843	1.7662		1.7486	2.5717
H8	1.0862	2.1168	3.1744	3.4685	4.3843	1.7662	1.7486		2.5717
H9	2.2213	1.0775	1.9642	3.1890	3.8025	3.0930	2.5717	2.5717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.776	C1	C2	H9	119.409
C2	C1	H6	111.240	C2	C1	H7	109.923
C2	C1	H8	109.923	C2	N3	O4	111.949
N3	C2	H9	112.815	N3	O4	H5	101.253
H6	C1	H7	109.228	H6	C1	H8	109.228
H7	C1	H8	107.207

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)