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	hartrees
Energy at 0K	-208.654536
Energy at 298.15K
HF Energy	-207.959795
Nuclear repulsion energy	119.958402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3913	3710	76.70
2	A'	3218	3051	12.20
3	A'	3205	3038	2.62
4	A'	3083	2922	14.44
5	A'	1782	1689	4.46
6	A'	1517	1438	13.23
7	A'	1446	1371	11.25
8	A'	1415	1341	32.06
9	A'	1383	1311	46.44
10	A'	1173	1112	8.07
11	A'	971	920	102.54
12	A'	931	882	0.54
13	A'	686	651	11.75
14	A'	326	309	1.66
15	A"	3143	2980	15.18
16	A"	1509	1431	9.63
17	A"	1087	1030	2.17
18	A"	876	830	10.65
19	A"	479	454	28.29
20	A"	379	360	111.12
21	A"	69i	66i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.478	0.000
C2	0.000	0.860	0.000
N3	1.017	0.094	0.000
O4	0.657	-1.263	0.000
H5	1.514	-1.695	0.000
H6	-1.581	-0.600	0.000
H7	-1.938	0.899	0.881
H8	-1.938	0.899	-0.881
H9	0.260	1.913	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4983	2.4959	2.7325	3.6743	1.0858	1.0921	1.0921	2.2309
C2	1.4983		1.2731	2.2219	2.9695	2.1515	2.1295	2.1295	1.0846
N3	2.4959	1.2731		1.4041	1.8569	2.6893	3.1875	3.1875	1.9701
O4	2.7325	2.2219	1.4041		0.9595	2.3343	3.4910	3.4910	3.2004
H5	3.6743	2.9695	1.8569	0.9595		3.2829	4.4072	4.4072	3.8196
H6	1.0858	2.1515	2.6893	2.3343	3.2829		1.7747	1.7747	3.1144
H7	1.0921	2.1295	3.1875	3.4910	4.4072	1.7747		1.7615	2.5758
H8	1.0921	2.1295	3.1875	3.4910	4.4072	1.7747	1.7615		2.5758
H9	2.2309	1.0846	1.9701	3.2004	3.8196	3.1144	2.5758	2.5758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.291	C1	C2	H9	118.599
C2	C1	H6	111.739	C2	C1	H7	109.593
C2	C1	H8	109.593	C2	N3	O4	112.093
N3	C2	H9	113.110	N3	O4	H5	101.902
H6	C1	H7	109.155	H6	C1	H8	109.155
H7	C1	H8	107.509

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)