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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	-208.577697
Energy at 298.15K	-208.583651
HF Energy	-207.901287
Nuclear repulsion energy	116.771885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3674	80.42
2	A	3210	3035	16.33
3	A	3189	3015	6.82
4	A	3100	2931	19.58
5	A	1755	1659	2.10
6	A	1533	1449	8.50
7	A	1478	1398	2.39
8	A	1437	1358	21.82
9	A	1310	1238	56.40
10	A	1179	1115	3.64
11	A	1025	969	96.50
12	A	922	871	23.12
13	A	569	538	15.90
14	A	328	310	1.76
15	A	3170	2997	16.12
16	A	1522	1439	8.44
17	A	1105	1045	2.41
18	A	917	867	9.87
19	A	365	345	149.28
20	A	281	266	5.65
21	A	180	170	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.295	1.316	0.000
C2	0.000	0.564	0.000
N3	-0.009	-0.718	0.000
O4	1.320	-1.215	0.000
H5	1.188	-2.171	0.000
H6	-2.133	0.620	0.000
H7	-1.363	1.957	0.881
H8	-1.363	1.957	-0.881
H9	0.946	1.104	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4975	2.4061	3.6400	4.2809	1.0889	1.0919	1.0919	2.2513
C2	1.4975		1.2823	2.2162	2.9824	2.1338	2.1387	2.1387	1.0888
N3	2.4061	1.2823		1.4199	1.8830	2.5100	3.1246	3.1246	2.0568
O4	3.6400	2.2162	1.4199		0.9649	3.9110	4.2476	4.2476	2.3491
H5	4.2809	2.9824	1.8830	0.9649		4.3383	4.9321	4.9321	3.2837
H6	1.0889	2.1338	2.5100	3.9110	4.3383		1.7765	1.7765	3.1167
H7	1.0919	2.1387	3.1246	4.2476	4.9321	1.7765		1.7629	2.6148
H8	1.0919	2.1387	3.1246	4.2476	4.9321	1.7765	1.7629		2.6148
H9	2.2513	1.0888	2.0568	2.3491	3.2837	3.1167	2.6148	2.6148

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/6-31+G**

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	119.700	C1	C2	H9	120.199
C2	C1	H6	110.175	C2	C1	H7	110.386
C2	C1	H8	110.386	C2	N3	O4	110.097
N3	C2	H9	120.101	N3	O4	H5	102.627
H6	C1	H7	109.092	H6	C1	H8	109.092
H7	C1	H8	107.655

	hartrees
Energy at 0K	-208.576899
Energy at 298.15K
HF Energy	-207.899883
Nuclear repulsion energy	119.286728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3677	81.97
2	A'	3245	3068	11.27
3	A'	3233	3056	2.23
4	A'	3106	2936	15.94
5	A'	1763	1667	8.64
6	A'	1529	1446	11.67
7	A'	1455	1375	8.73
8	A'	1397	1321	21.24
9	A'	1365	1291	59.10
10	A'	1173	1109	8.41
11	A'	951	900	68.82
12	A'	920	870	42.28
13	A'	676	639	13.50
14	A'	321	303	1.64
15	A"	3171	2997	14.45
16	A"	1531	1447	9.01
17	A"	1091	1031	1.83
18	A"	875	827	11.99
19	A"	477	451	29.60
20	A"	363	343	114.40
21	A"	100i	95i	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	0.485	0.000
C2	0.000	0.867	0.000
N3	1.028	0.095	0.000
O4	0.651	-1.274	0.000
H5	1.507	-1.719	0.000
H6	-1.580	-0.593	0.000
H7	-1.941	0.906	0.881
H8	-1.941	0.906	-0.881
H9	0.265	1.919	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5006	2.5092	2.7406	3.6883	1.0859	1.0920	1.0920	2.2363
C2	1.5006		1.2852	2.2377	2.9926	2.1516	2.1317	2.1317	1.0848
N3	2.5092	1.2852		1.4200	1.8760	2.6970	3.2007	3.2007	1.9771
O4	2.7406	2.2377	1.4200		0.9646	2.3322	3.4989	3.4989	3.2163
H5	3.6883	2.9926	1.8760	0.9646		3.2854	4.4213	4.4213	3.8439
H6	1.0859	2.1516	2.6970	2.3322	3.2854		1.7756	1.7756	3.1169
H7	1.0920	2.1317	3.2007	3.4989	4.4213	1.7756		1.7613	2.5820
H8	1.0920	2.1317	3.2007	3.4989	4.4213	1.7756	1.7613		2.5820
H9	2.2363	1.0848	1.9771	3.2163	3.8439	3.1169	2.5820	2.5820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.330	C1	C2	H9	118.876
C2	C1	H6	111.575	C2	C1	H7	109.605
C2	C1	H8	109.605	C2	N3	O4	111.521
N3	C2	H9	112.795	N3	O4	H5	102.061
H6	C1	H7	109.232	H6	C1	H8	109.232
H7	C1	H8	107.501

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)