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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-208.235844
Energy at 298.15K	-208.241666
HF Energy	-207.821712
Nuclear repulsion energy	113.362787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3508	41.62
2	A	3153	3037	28.04
3	A	3137	3022	2.50
4	A	3027	2915	23.17
5	A	1606	1547	4.51
6	A	1526	1470	8.10
7	A	1467	1413	7.42
8	A	1387	1336	15.28
9	A	1241	1195	52.75
10	A	1160	1117	11.73
11	A	969	933	46.74
12	A	817	786	32.34
13	A	522	503	23.92
14	A	300	289	1.65
15	A	3119	3004	25.89
16	A	1522	1466	13.74
17	A	1107	1066	0.75
18	A	902	868	23.86
19	A	363	350	203.32
20	A	268	258	5.86
21	A	194	187	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.303	1.371	0.000
C2	0.000	0.583	0.000
N3	-0.049	-0.736	0.000
O4	1.359	-1.270	0.000
H5	1.218	-2.247	0.000
H6	-2.166	0.686	0.000
H7	-1.360	2.019	0.893
H8	-1.360	2.019	-0.893
H9	0.965	1.109	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5233	2.4519	3.7502	4.4100	1.1022	1.1047	1.1047	2.2833
C2	1.5233		1.3192	2.2976	3.0805	2.1686	2.1707	2.1707	1.0993
N3	2.4519	1.3192		1.5062	1.9723	2.5497	3.1790	3.1790	2.1053
O4	3.7502	2.2976	1.5062		0.9869	4.0312	4.3602	4.3602	2.4117
H5	4.4100	3.0805	1.9723	0.9869		4.4779	5.0641	5.0641	3.3656
H6	1.1022	2.1686	2.5497	4.0312	4.4779		1.7958	1.7958	3.1597
H7	1.1047	2.1707	3.1790	4.3602	5.0641	1.7958		1.7860	2.6520
H8	1.1047	2.1707	3.1790	4.3602	5.0641	1.7958	1.7860		2.6520
H9	2.2833	1.0993	2.1053	2.4117	3.3656	3.1597	2.6520	2.6520

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/LANL2DZ

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	119.038	C1	C2	H9	120.196
C2	C1	H6	110.344	C2	C1	H7	110.361
C2	C1	H8	110.361	C2	N3	O4	108.637
N3	C2	H9	120.766	N3	O4	H5	102.574
H6	C1	H7	108.923	H6	C1	H8	108.923
H7	C1	H8	107.870

	hartrees
Energy at 0K	-208.236785
Energy at 298.15K
HF Energy	-207.821859
Nuclear repulsion energy	115.917521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3509	42.77
2	A'	3186	3069	20.69
3	A'	3172	3055	0.80
4	A'	3031	2920	19.46
5	A'	1622	1562	0.18
6	A'	1524	1468	14.58
7	A'	1458	1404	19.10
8	A'	1360	1310	0.15
9	A'	1287	1240	69.25
10	A'	1155	1113	20.31
11	A'	920	886	27.83
12	A'	795	766	48.76
13	A'	637	613	21.06
14	A'	296	285	3.18
15	A"	3117	3002	23.77
16	A"	1533	1477	16.06
17	A"	1100	1060	1.22
18	A"	861	830	18.42
19	A"	466	449	40.20
20	A"	376	363	154.27
21	A"	32i	31i	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.474	0.510	0.000
C2	0.000	0.899	0.000
N3	1.061	0.110	0.000
O4	0.646	-1.334	0.000
H5	1.517	-1.797	0.000
H6	-1.593	-0.582	0.000
H7	-1.972	0.931	0.893
H8	-1.972	0.931	-0.893
H9	0.277	1.959	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5247	2.5666	2.8098	3.7779	1.0990	1.1050	1.1050	2.2730
C2	1.5247		1.3216	2.3236	3.0933	2.1751	2.1645	2.1645	1.0964
N3	2.5666	1.3216		1.5025	1.9615	2.7430	3.2658	3.2658	2.0084
O4	2.8098	2.3236	1.5025		0.9868	2.3616	3.5742	3.5742	3.3137
H5	3.7779	3.0933	1.9615	0.9868		3.3389	4.5176	4.5176	3.9561
H6	1.0990	2.1751	2.7430	2.3616	3.3389		1.7971	1.7971	3.1554
H7	1.1050	2.1645	3.2658	3.5742	4.5176	1.7971		1.7854	2.6286
H8	1.1050	2.1645	3.2658	3.5742	4.5176	1.7971	1.7854		2.6286
H9	2.2730	1.0964	2.0084	3.3137	3.9561	3.1554	2.6286	2.6286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.640	C1	C2	H9	119.371
C2	C1	H6	110.957	C2	C1	H7	109.762
C2	C1	H8	109.762	C2	N3	O4	110.568
N3	C2	H9	111.989	N3	O4	H5	101.990
H6	C1	H7	109.260	H6	C1	H8	109.260
H7	C1	H8	107.778

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)