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	hartrees
Energy at 0K	-207.146857
Energy at 298.15K
HF Energy	-206.719740
Nuclear repulsion energy	117.119791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3322	20.80
2	A'	3223	3055	2.78
3	A'	3190	3024	12.91
4	A'	3094	2933	9.45
5	A'	1629	1545	0.07
6	A'	1571	1489	11.87
7	A'	1479	1402	17.80
8	A'	1400	1327	1.04
9	A'	1318	1249	59.03
10	A'	1166	1105	25.09
11	A'	920	872	33.97
12	A'	857	813	28.62
13	A'	654	620	14.48
14	A'	320	304	3.09
15	A"	3149	2986	11.90
16	A"	1602	1518	12.27
17	A"	1139	1080	0.35
18	A"	891	845	12.90
19	A"	468	444	15.28
20	A"	324	307	138.68
21	A"	38i	36i	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.477	0.000
C2	0.000	0.897	0.000
N3	1.052	0.131	0.000
O4	0.628	-1.314	0.000
H5	1.524	-1.746	0.000
H6	-1.512	-0.610	0.000
H7	-1.960	0.874	0.887
H8	-1.960	0.874	-0.887
H9	0.234	1.958	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5121	2.5290	2.7455	3.7151	1.0894	1.0957	1.0957	2.2445
C2	1.5121		1.3013	2.2978	3.0500	2.1350	2.1511	2.1511	1.0872
N3	2.5290	1.3013		1.5059	1.9349	2.6698	3.2265	3.2265	2.0023
O4	2.7455	2.2978	1.5059		0.9945	2.2530	3.5024	3.5024	3.2958
H5	3.7151	3.0500	1.9349	0.9945		3.2415	4.4476	4.4476	3.9222
H6	1.0894	2.1350	2.6698	2.2530	3.2415		1.7858	1.7858	3.1061
H7	1.0957	2.1511	3.2265	3.5024	4.4476	1.7858		1.7740	2.6027
H8	1.0957	2.1511	3.2265	3.5024	4.4476	1.7858	1.7740		2.6027
H9	2.2445	1.0872	2.0023	3.2958	3.9222	3.1061	2.6027	2.6027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.872	C1	C2	H9	118.508
C2	C1	H6	109.231	C2	C1	H7	110.127
C2	C1	H8	110.127	C2	N3	O4	109.663
N3	C2	H9	113.620	N3	O4	H5	99.364
H6	C1	H7	109.623	H6	C1	H8	109.623
H7	C1	H8	108.095

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)