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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	-208.511448
Energy at 298.15K	-208.517461
HF Energy	-207.881395
Nuclear repulsion energy	116.948943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3589	64.16
2	A'	3186	3015	13.64
3	A'	3165	2995	6.69
4	A'	3080	2915	15.01
5	A'	1786	1690	1.35
6	A'	1540	1458	7.68
7	A'	1497	1417	9.42
8	A'	1454	1376	31.59
9	A'	1333	1261	55.57
10	A'	1187	1123	4.67
11	A'	1054	997	96.48
12	A'	942	892	7.59
13	A'	576	545	15.70
14	A'	331	313	1.68
15	A"	3146	2978	15.77
16	A"	1532	1450	8.76
17	A"	1115	1056	0.76
18	A"	924	875	11.97
19	A"	389	369	152.01
20	A"	289	273	3.58
21	A"	193	182	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.302	1.307	0.000
C2	0.000	0.564	0.000
N3	0.010	-0.713	0.000
O4	1.315	-1.212	0.000
H5	1.183	-2.172	0.000
H6	-2.137	0.600	0.000
H7	-1.379	1.951	0.885
H8	-1.379	1.951	-0.885
H9	0.939	1.128	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4988	2.4081	3.6320	4.2749	1.0939	1.0972	1.0972	2.2479
C2	1.4988		1.2770	2.2099	2.9808	2.1371	2.1465	2.1465	1.0954
N3	2.4081	1.2770		1.3975	1.8723	2.5159	3.1314	3.1314	2.0625
O4	3.6320	2.2099	1.3975		0.9690	3.8983	4.2477	4.2477	2.3704
H5	4.2749	2.9808	1.8723	0.9690		4.3246	4.9338	4.9338	3.3094
H6	1.0939	2.1371	2.5159	3.8983	4.3246		1.7839	1.7839	3.1208
H7	1.0972	2.1465	3.1314	4.2477	4.9338	1.7839		1.7700	2.6139
H8	1.0972	2.1465	3.1314	4.2477	4.9338	1.7839	1.7700		2.6139
H9	2.2479	1.0954	2.0625	2.3704	3.3094	3.1208	2.6139	2.6139

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCD/6-31G*

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	120.125	C1	C2	H9	119.299
C2	C1	H6	110.046	C2	C1	H7	110.597
C2	C1	H8	110.597	C2	N3	O4	111.357
N3	C2	H9	120.576	N3	O4	H5	103.095
H6	C1	H7	109.005	H6	C1	H8	109.005
H7	C1	H8	107.532

	hartrees
Energy at 0K	-208.510583
Energy at 298.15K
HF Energy	-207.880147
Nuclear repulsion energy	119.484137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3594	66.27
2	A'	3221	3049	6.58
3	A'	3202	3030	9.78
4	A'	3086	2921	11.67
5	A'	1798	1702	2.96
6	A'	1536	1454	13.37
7	A'	1464	1386	18.27
8	A'	1431	1354	41.60
9	A'	1386	1312	38.31
10	A'	1183	1120	10.08
11	A'	976	924	97.27
12	A'	944	893	2.66
13	A'	684	648	13.27
14	A'	324	306	1.88
15	A"	3147	2979	13.77
16	A"	1542	1459	10.60
17	A"	1106	1047	0.48
18	A"	882	834	11.32
19	A"	492	466	32.43
20	A"	379	359	111.54
21	A"	73i	69i	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.481	0.000
C2	0.000	0.864	0.000
N3	1.024	0.094	0.000
O4	0.653	-1.267	0.000
H5	1.517	-1.710	0.000
H6	-1.574	-0.603	0.000
H7	-1.948	0.899	0.884
H8	-1.948	0.899	-0.884
H9	0.261	1.922	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5000	2.5043	2.7348	3.6881	1.0905	1.0970	1.0970	2.2375
C2	1.5000		1.2811	2.2288	2.9874	2.1512	2.1391	2.1391	1.0902
N3	2.5043	1.2811		1.4108	1.8700	2.6897	3.2030	3.2030	1.9811
O4	2.7348	2.2288	1.4108		0.9706	2.3239	3.4980	3.4980	3.2135
H5	3.6881	2.9874	1.8700	0.9706		3.2829	4.4259	4.4259	3.8432
H6	1.0905	2.1512	2.6897	2.3239	3.2829		1.7821	1.7821	3.1213
H7	1.0970	2.1391	3.2030	3.4980	4.4259	1.7821		1.7679	2.5897
H8	1.0970	2.1391	3.2030	3.4980	4.4259	1.7821	1.7679		2.5897
H9	2.2375	1.0902	1.9811	3.2135	3.8432	3.1213	2.5897	2.5897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.270	C1	C2	H9	118.645
C2	C1	H6	111.302	C2	C1	H7	109.934
C2	C1	H8	109.934	C2	N3	O4	111.688
N3	C2	H9	113.085	N3	O4	H5	101.893
H6	C1	H7	109.105	H6	C1	H8	109.105
H7	C1	H8	107.370

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)