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	hartrees
Energy at 0K	-207.111112
Energy at 298.15K	-207.117064
HF Energy	-206.723615
Nuclear repulsion energy	118.183946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3411	26.79
2	A'	3257	3034	3.32
3	A'	3227	3006	13.80
4	A'	3124	2910	9.95
5	A'	1768	1647	5.44
6	A'	1595	1486	11.88
7	A'	1507	1404	18.94
8	A'	1436	1338	0.98
9	A'	1383	1288	70.70
10	A'	1192	1110	21.31
11	A'	958	893	58.73
12	A'	914	851	8.23
13	A'	679	633	13.86
14	A'	328	306	2.92
15	A"	3171	2954	13.40
16	A"	1615	1504	13.62
17	A"	1165	1086	0.36
18	A"	925	862	10.32
19	A"	485	451	13.85
20	A"	335	312	155.31
21	A"	38	36	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.468	0.000
C2	0.000	0.884	0.000
N3	1.034	0.131	0.000
O4	0.644	-1.294	0.000
H5	1.523	-1.735	0.000
H6	-1.525	-0.616	0.000
H7	-1.954	0.869	0.884
H8	-1.954	0.869	-0.884
H9	0.222	1.945	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5099	2.5087	2.7383	3.7012	1.0860	1.0933	1.0933	2.2322
C2	1.5099		1.2794	2.2714	3.0291	2.1386	2.1449	2.1449	1.0839
N3	2.5087	1.2794		1.4776	1.9285	2.6660	3.2027	3.2027	1.9872
O4	2.7383	2.2714	1.4776		0.9828	2.2730	3.4946	3.4946	3.2663
H5	3.7012	3.0291	1.9285	0.9828		3.2469	4.4328	4.4328	3.9024
H6	1.0860	2.1386	2.6660	2.2730	3.2469		1.7803	1.7803	3.0997
H7	1.0933	2.1449	3.2027	3.4946	4.4328	1.7803		1.7688	2.5839
H8	1.0933	2.1449	3.2027	3.4946	4.4328	1.7803	1.7688		2.5839
H9	2.2322	1.0839	1.9872	3.2663	3.9024	3.0997	2.5839	2.5839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.967	C1	C2	H9	117.830
C2	C1	H6	109.864	C2	C1	H7	109.929
C2	C1	H8	109.929	C2	N3	O4	110.738
N3	C2	H9	114.204	N3	O4	H5	101.309
H6	C1	H7	109.555	H6	C1	H8	109.555
H7	C1	H8	107.981

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CID/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: CID/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)