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	hartrees
Energy at 0K	-208.566141
Energy at 298.15K
HF Energy	-207.894033
Nuclear repulsion energy	119.990164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3963	3963	70.63
2	A'	3287	3287	7.43
3	A'	3268	3268	9.78
4	A'	3148	3148	12.37
5	A'	1812	1812	3.76
6	A'	1550	1550	10.18
7	A'	1472	1472	12.72
8	A'	1426	1426	32.94
9	A'	1391	1391	51.94
10	A'	1190	1190	10.14
11	A'	986	986	105.34
12	A'	951	951	0.29
13	A'	689	689	13.35
14	A'	327	327	1.68
15	A"	3216	3216	14.70
16	A"	1556	1556	8.53
17	A"	1109	1109	0.86
18	A"	893	893	9.51
19	A"	495	495	32.14
20	A"	380	380	106.53
21	A"	69i	69i	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.476	0.000
C2	0.000	0.863	0.000
N3	1.021	0.094	0.000
O4	0.651	-1.262	0.000
H5	1.504	-1.701	0.000
H6	-1.564	-0.599	0.000
H7	-1.939	0.891	0.877
H8	-1.939	0.891	-0.877
H9	0.257	1.914	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4967	2.4963	2.7237	3.6666	1.0822	1.0883	1.0883	2.2283
C2	1.4967		1.2779	2.2222	2.9727	2.1410	2.1284	2.1284	1.0817
N3	2.4963	1.2779		1.4056	1.8594	2.6764	3.1883	3.1883	1.9732
O4	2.7237	2.2222	1.4056		0.9594	2.3120	3.4801	3.4801	3.1998
H5	3.6666	2.9727	1.8594	0.9594		3.2598	4.3979	4.3979	3.8240
H6	1.0822	2.1410	2.6764	2.3120	3.2598		1.7694	1.7694	3.1034
H7	1.0883	2.1284	3.1883	3.4801	4.3979	1.7694		1.7546	2.5764
H8	1.0883	2.1284	3.1883	3.4801	4.3979	1.7694	1.7546		2.5764
H9	2.2283	1.0817	1.9732	3.1998	3.8240	3.1034	2.5764	2.5764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.066	C1	C2	H9	118.706
C2	C1	H6	111.227	C2	C1	H7	109.837
C2	C1	H8	109.837	C2	N3	O4	111.712
N3	C2	H9	113.228	N3	O4	H5	102.008
H6	C1	H7	109.211	H6	C1	H8	109.211
H7	C1	H8	107.435

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3=FULL/6-31G**

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**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)