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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	-208.792668
Energy at 298.15K	-208.798699
HF Energy	-207.970378
Nuclear repulsion energy	117.382439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3724	83.17
2	A'	3157	3038	12.79
3	A'	3134	3016	6.53
4	A'	3054	2939	15.90
5	A'	1752	1686	2.21
6	A'	1509	1452	9.16
7	A'	1463	1408	6.08
8	A'	1421	1368	20.17
9	A'	1300	1251	50.27
10	A'	1169	1125	3.57
11	A'	1029	991	112.02
12	A'	919	884	14.06
13	A'	570	549	14.38
14	A'	328	316	2.26
15	A"	3115	2998	12.82
16	A"	1506	1449	7.40
17	A"	1097	1056	1.57
18	A"	920	886	8.46
19	A"	383	369	125.11
20	A"	288	277	1.40
21	A"	202	194	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.298	1.304	0.000
C2	0.000	0.562	0.000
N3	0.010	-0.708	0.000
O4	1.309	-1.212	0.000
H5	1.175	-2.162	0.000
H6	-2.132	0.605	0.000
H7	-1.368	1.945	0.881
H8	-1.368	1.945	-0.881
H9	0.937	1.119	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4947	2.3992	3.6229	4.2571	1.0884	1.0916	1.0916	2.2421
C2	1.4947		1.2698	2.2050	2.9664	2.1325	2.1351	2.1351	1.0896
N3	2.3992	1.2698		1.3935	1.8631	2.5124	3.1162	3.1162	2.0478
O4	3.6229	2.2050	1.3935		0.9587	3.8915	4.2319	4.2319	2.3603
H5	4.2571	2.9664	1.8631	0.9587		4.3118	4.9097	4.9097	3.2887
H6	1.0884	2.1325	2.5124	3.8915	4.3118		1.7764	1.7764	3.1116
H7	1.0916	2.1351	3.1162	4.2319	4.9097	1.7764		1.7611	2.6018
H8	1.0916	2.1351	3.1162	4.2319	4.9097	1.7764	1.7611		2.6018
H9	2.2421	1.0896	2.0478	2.3603	3.2887	3.1116	2.6018	2.6018

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/aug-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	120.207	C1	C2	H9	119.543
C2	C1	H6	110.307	C2	C1	H7	110.317
C2	C1	H8	110.317	C2	N3	O4	111.689
N3	C2	H9	120.249	N3	O4	H5	103.195
H6	C1	H7	109.148	H6	C1	H8	109.148
H7	C1	H8	107.545

	hartrees
Energy at 0K	-208.792099
Energy at 298.15K
HF Energy	-207.968723
Nuclear repulsion energy	119.933963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3727	83.60
2	A'	3193	3073	9.56
3	A'	3180	3060	0.42
4	A'	3060	2945	12.53
5	A'	1760	1694	8.00
6	A'	1505	1449	13.44
7	A'	1429	1376	12.34
8	A'	1396	1343	34.91
9	A'	1355	1304	34.30
10	A'	1162	1118	9.02
11	A'	951	915	108.25
12	A'	924	889	7.36
13	A'	675	650	12.65
14	A'	321	309	1.53
15	A"	3117	3000	11.13
16	A"	1514	1457	7.73
17	A"	1082	1042	0.97
18	A"	879	846	11.80
19	A"	492	474	28.88
20	A"	386	372	86.70
21	A"	38i	36i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.477	0.000
C2	0.000	0.862	0.000
N3	1.019	0.095	0.000
O4	0.653	-1.264	0.000
H5	1.508	-1.700	0.000
H6	-1.573	-0.601	0.000
H7	-1.938	0.898	0.879
H8	-1.938	0.898	-0.879
H9	0.264	1.913	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4968	2.4945	2.7277	3.6702	1.0854	1.0917	1.0917	2.2333
C2	1.4968		1.2752	2.2239	2.9729	2.1483	2.1285	2.1285	1.0839
N3	2.4945	1.2752		1.4066	1.8603	2.6837	3.1874	3.1874	1.9690
O4	2.7277	2.2239	1.4066		0.9597	2.3235	3.4873	3.4873	3.2008
H5	3.6702	2.9729	1.8603	0.9597		3.2718	4.4043	4.4043	3.8216
H6	1.0854	2.1483	2.6837	2.3235	3.2718		1.7753	1.7753	3.1138
H7	1.0917	2.1285	3.1874	3.4873	4.4043	1.7753		1.7587	2.5794
H8	1.0917	2.1285	3.1874	3.4873	4.4043	1.7753	1.7587		2.5794
H9	2.2333	1.0839	1.9690	3.2008	3.8216	3.1138	2.5794	2.5794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.113	C1	C2	H9	118.983
C2	C1	H6	111.615	C2	C1	H7	109.645
C2	C1	H8	109.645	C2	N3	O4	111.946
N3	C2	H9	112.904	N3	O4	H5	101.999
H6	C1	H7	109.261	H6	C1	H8	109.261
H7	C1	H8	107.315

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)