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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	-208.555016
Energy at 298.15K	-208.561044
HF Energy	-207.894800
Nuclear repulsion energy	117.170973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3679	63.83
2	A	3232	3031	15.34
3	A	3208	3008	7.81
4	A	3120	2925	17.33
5	A	1789	1677	1.11
6	A	1549	1452	5.39
7	A	1495	1402	5.62
8	A	1453	1362	23.09
9	A	1328	1245	63.59
10	A	1189	1114	4.47
11	A	1055	990	97.98
12	A	943	884	7.66
13	A	575	539	15.02
14	A	330	310	1.55
15	A	3192	2993	18.49
16	A	1541	1445	6.58
17	A	1116	1047	1.28
18	A	930	872	10.00
19	A	388	364	144.61
20	A	288	270	3.76
21	A	194	182	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.301	1.303	0.000
C2	0.000	0.563	0.000
N3	-0.001	-0.715	0.000
O4	1.321	-1.203	0.000
H5	1.190	-2.156	0.000
H6	-2.129	0.598	0.000
H7	-1.379	1.943	0.880
H8	-1.379	1.943	-0.880
H9	0.939	1.111	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4967	2.4007	3.6270	4.2625	1.0876	1.0908	1.0908	2.2482
C2	1.4967		1.2782	2.2054	2.9679	2.1296	2.1403	2.1403	1.0875
N3	2.4007	1.2782		1.4092	1.8691	2.5011	3.1208	3.1208	2.0542
O4	3.6270	2.2054	1.4092		0.9622	3.8924	4.2382	4.2382	2.3455
H5	4.2625	2.9679	1.8691	0.9622		4.3131	4.9168	4.9168	3.2769
H6	1.0876	2.1296	2.5011	3.8924	4.3131		1.7732	1.7732	3.1111
H7	1.0908	2.1403	3.1208	4.2382	4.9168	1.7732		1.7601	2.6156
H8	1.0908	2.1403	3.1208	4.2382	4.9168	1.7732	1.7601		2.6156
H9	2.2482	1.0875	2.0542	2.3455	3.2769	3.1111	2.6156	2.6156

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	119.595	C1	C2	H9	120.088
C2	C1	H6	109.979	C2	C1	H7	110.640
C2	C1	H8	110.640	C2	N3	O4	110.207
N3	C2	H9	120.317	N3	O4	H5	102.391
H6	C1	H7	108.979	H6	C1	H8	108.979
H7	C1	H8	107.564

	hartrees
Energy at 0K	-208.554188
Energy at 298.15K
HF Energy	-207.893544
Nuclear repulsion energy	119.715304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3928	3682	65.95
2	A'	3266	3062	7.87
3	A'	3245	3043	10.46
4	A'	3126	2931	13.76
5	A'	1800	1687	3.02
6	A'	1545	1448	9.20
7	A'	1468	1377	11.33
8	A'	1420	1332	31.57
9	A'	1384	1298	52.30
10	A'	1185	1111	9.85
11	A'	978	917	97.14
12	A'	944	885	1.65
13	A'	684	641	13.27
14	A'	324	304	1.69
15	A"	3193	2994	16.24
16	A"	1551	1454	8.02
17	A"	1106	1037	0.91
18	A"	888	833	9.11
19	A"	491	461	32.27
20	A"	377	354	105.34
21	A"	71i	66i	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.479	0.000
C2	0.000	0.864	0.000
N3	1.024	0.094	0.000
O4	0.652	-1.265	0.000
H5	1.508	-1.704	0.000
H6	-1.571	-0.599	0.000
H7	-1.943	0.895	0.879
H8	-1.943	0.895	-0.879
H9	0.258	1.917	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4994	2.5027	2.7311	3.6761	1.0844	1.0908	1.0908	2.2319
C2	1.4994		1.2806	2.2266	2.9783	2.1462	2.1326	2.1326	1.0842
N3	2.5027	1.2806		1.4092	1.8628	2.6855	3.1958	3.1958	1.9768
O4	2.7311	2.2266	1.4092		0.9619	2.3211	3.4891	3.4891	3.2063
H5	3.6761	2.9783	1.8628	0.9619		3.2717	4.4089	4.4089	3.8309
H6	1.0844	2.1462	2.6855	2.3211	3.2717		1.7727	1.7727	3.1099
H7	1.0908	2.1326	3.1958	3.4891	4.4089	1.7727		1.7587	2.5806
H8	1.0908	2.1326	3.1958	3.4891	4.4089	1.7727	1.7587		2.5806
H9	2.2319	1.0842	1.9768	3.2063	3.8309	3.1099	2.5806	2.5806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.202	C1	C2	H9	118.630
C2	C1	H6	111.312	C2	C1	H7	109.833
C2	C1	H8	109.833	C2	N3	O4	111.655
N3	C2	H9	113.168	N3	O4	H5	101.895
H6	C1	H7	109.164	H6	C1	H8	109.164
H7	C1	H8	107.449

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)