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	hartrees
Energy at 0K	-207.114521
Energy at 298.15K	-207.120455
HF Energy	-206.723393
Nuclear repulsion energy	118.084813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3434	26.60
2	A'	3252	3062	3.35
3	A'	3223	3034	13.53
4	A'	3120	2936	10.23
5	A'	1758	1655	6.23
6	A'	1593	1500	12.13
7	A'	1505	1417	18.58
8	A'	1432	1348	0.83
9	A'	1377	1297	70.22
10	A'	1189	1119	21.14
11	A'	953	897	59.12
12	A'	909	856	10.46
13	A'	677	637	13.92
14	A'	327	308	2.79
15	A"	3166	2981	13.54
16	A"	1613	1518	13.51
17	A"	1163	1095	0.35
18	A"	923	869	10.41
19	A"	484	455	14.79
20	A"	335	315	152.96
21	A"	33	31	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.468	0.000
C2	0.000	0.885	0.000
N3	1.036	0.131	0.000
O4	0.643	-1.296	0.000
H5	1.523	-1.736	0.000
H6	-1.524	-0.616	0.000
H7	-1.955	0.869	0.885
H8	-1.955	0.869	-0.885
H9	0.223	1.946	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5105	2.5104	2.7391	3.7026	1.0862	1.0935	1.0935	2.2335
C2	1.5105		1.2808	2.2740	3.0313	2.1386	2.1456	2.1456	1.0841
N3	2.5104	1.2808		1.4806	1.9299	2.6664	3.2045	3.2045	1.9881
O4	2.7391	2.2740	1.4806		0.9837	2.2715	3.4955	3.4955	3.2691
H5	3.7026	3.0313	1.9299	0.9837		3.2465	4.4342	4.4342	3.9045
H6	1.0862	2.1386	2.6664	2.2715	3.2465		1.7808	1.7808	3.1003
H7	1.0935	2.1456	3.2045	3.4955	4.4342	1.7808		1.7691	2.5854
H8	1.0935	2.1456	3.2045	3.4955	4.4342	1.7808	1.7691		2.5854
H9	2.2335	1.0841	1.9881	3.2691	3.9045	3.1003	2.5854	2.5854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.951	C1	C2	H9	117.882
C2	C1	H6	109.811	C2	C1	H7	109.931
C2	C1	H8	109.931	C2	N3	O4	110.663
N3	C2	H9	114.167	N3	O4	H5	101.178
H6	C1	H7	109.577	H6	C1	H8	109.577
H7	C1	H8	107.987

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CISD/3-21G

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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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)