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	hartrees
Energy at 0K	-208.701435
Energy at 298.15K
HF Energy	-207.908901
Nuclear repulsion energy	120.521829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3958	3958	89.40
2	A'	3262	3262	5.12
3	A'	3247	3247	4.38
4	A'	3130	3130	7.61
5	A'	1805	1805	3.98
6	A'	1529	1529	15.02
7	A'	1449	1449	28.47
8	A'	1430	1430	38.47
9	A'	1385	1385	26.86
10	A'	1178	1178	9.78
11	A'	1008	1008	108.46
12	A'	945	945	1.86
13	A'	689	689	12.86
14	A'	323	323	1.48
15	A"	3195	3195	7.59
16	A"	1537	1537	8.36
17	A"	1097	1097	0.28
18	A"	895	895	10.40
19	A"	508	508	26.41
20	A"	386	386	94.32
21	A"	21i	21i	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.475	0.000
C2	0.000	0.857	0.000
N3	1.012	0.089	0.000
O4	0.658	-1.253	0.000
H5	1.509	-1.686	0.000
H6	-1.568	-0.601	0.000
H7	-1.938	0.892	0.877
H8	-1.938	0.892	-0.877
H9	0.259	1.908	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4943	2.4868	2.7218	3.6601	1.0839	1.0895	1.0895	2.2259
C2	1.4943		1.2703	2.2106	2.9574	2.1415	2.1279	2.1279	1.0825
N3	2.4868	1.2703		1.3885	1.8438	2.6708	3.1809	3.1809	1.9688
O4	2.7218	2.2106	1.3885		0.9550	2.3192	3.4802	3.4802	3.1866
H5	3.6601	2.9574	1.8438	0.9550		3.2626	4.3933	4.3933	3.8058
H6	1.0839	2.1415	2.6708	2.3192	3.2626		1.7713	1.7713	3.1041
H7	1.0895	2.1279	3.1809	3.4802	4.3933	1.7713		1.7546	2.5747
H8	1.0895	2.1279	3.1809	3.4802	4.3933	1.7713	1.7546		2.5747
H9	2.2259	1.0825	1.9688	3.1866	3.8058	3.1041	2.5747	2.5747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.005	C1	C2	H9	118.631
C2	C1	H6	111.338	C2	C1	H7	109.896
C2	C1	H8	109.896	C2	N3	O4	112.410
N3	C2	H9	113.364	N3	O4	H5	102.179
H6	C1	H7	109.175	H6	C1	H8	109.175
H7	C1	H8	107.266

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3=FULL/6-31G(2df,p)

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: MP3=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)